diff options
author | Joseph Koshy <jkoshy@FreeBSD.org> | 1998-11-17 04:53:17 +0000 |
---|---|---|
committer | Joseph Koshy <jkoshy@FreeBSD.org> | 1998-11-17 04:53:17 +0000 |
commit | b7793771c4dde95ced8994b5249344fb1b11c694 (patch) | |
tree | fb9500c7600bd77fff5bbae7213dbcc66c2d3dca /biology/tinker | |
parent | Move fonts from misc to local. (diff) |
New port of the Tinker Molecular modelling program.
PR: 8690
Reviewed by: jkoshy
Submitted by: Glenn Johnson <gljohns@bellsouth.net>
Notes
Notes:
svn path=/head/; revision=14597
Diffstat (limited to 'biology/tinker')
-rw-r--r-- | biology/tinker/Makefile | 100 | ||||
-rw-r--r-- | biology/tinker/distinfo | 1 | ||||
-rw-r--r-- | biology/tinker/files/patch-aa | 218 | ||||
-rw-r--r-- | biology/tinker/files/patch-ab | 19 | ||||
-rw-r--r-- | biology/tinker/files/patch-ac | 13 | ||||
-rw-r--r-- | biology/tinker/files/patch-ad | 7 | ||||
-rw-r--r-- | biology/tinker/files/patch-ae | 7 | ||||
-rw-r--r-- | biology/tinker/files/patch-af | 11 | ||||
-rw-r--r-- | biology/tinker/pkg-comment | 1 | ||||
-rw-r--r-- | biology/tinker/pkg-descr | 12 | ||||
-rw-r--r-- | biology/tinker/pkg-plist | 336 |
11 files changed, 725 insertions, 0 deletions
diff --git a/biology/tinker/Makefile b/biology/tinker/Makefile new file mode 100644 index 000000000000..ba4dc0399118 --- /dev/null +++ b/biology/tinker/Makefile @@ -0,0 +1,100 @@ +# New ports collection makefile for: tinker +# Version required: 3.6 +# Date Created: 26 August 1998 +# Whom: Glenn Johnson +# +# $Id$ +# + +DISTNAME= tinker +PKGNAME= tinker-3.6 +CATEGORIES= biology +MASTER_SITES= ftp://dasher.wustl.edu/pub/ + +MAINTAINER= gjohnson@nola.srrc.usda.gov + +LIB_DEPENDS= U77:${PORTSDIR}/devel/libU77 + +# If you have EGCS installed you can uncomment the following +# line and comment out the LIB_DEPENDS line above +#BUILD_DEPENDS= g77:${PORTSDIR}/lang/egcs + +.include <bsd.port.pre.mk> + +WRKSRC= ${WRKDIR}/tinker/source + +MAKEFILE= ${WRKDIR}/tinker/make/Makefile +ALL_TARGET= all listing +INSTALL_TARGET= rename + +RESTRICTED= author requests no distribution except from his FTP site + +post-install: + ${MKDIR} ${PREFIX}/share/tinker/params + ${INSTALL_DATA} ${WRKDIR}/tinker/params/* \ +${PREFIX}/share/tinker/params + ${INSTALL_DATA} ${WRKDIR}/tinker/source/tinker.txt \ +${PREFIX}/share/tinker +.if !defined(NOPORTDOCS) + ${MKDIR} ${PREFIX}/share/tinker/doc + ${MKDIR} ${PREFIX}/share/tinker/example + ${MKDIR} ${PREFIX}/share/tinker/bench + ${MKDIR} ${PREFIX}/share/tinker/test + ${INSTALL_DATA} ${WRKDIR}/tinker/doc/README \ +${PREFIX}/share/tinker/doc + ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.ps \ +${PREFIX}/share/tinker/doc + ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.Z \ +${PREFIX}/share/tinker/doc + ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.txt \ +${PREFIX}/share/tinker/doc + ${INSTALL_DATA} ${WRKDIR}/tinker/example/README \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/anion.dyn0 \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.in* \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.key \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.log \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.xyz \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/argon.1st \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/crambin.pdb \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.boat \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.chair \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/example/formamide.cell \ +${PREFIX}/share/tinker/example + ${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/clean.make \ +${PREFIX}/share/tinker/example + ${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/*.run \ +${PREFIX}/share/tinker/example + ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.input \ +${PREFIX}/share/tinker/bench + ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.key \ +${PREFIX}/share/tinker/bench + ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.xyz \ +${PREFIX}/share/tinker/bench + ${INSTALL_DATA} ${WRKDIR}/tinker/bench/water.dyn0 \ +${PREFIX}/share/tinker/bench + ${INSTALL_DATA} ${WRKDIR}/tinker/bench/results* \ +${PREFIX}/share/tinker/bench + ${INSTALL_SCRIPT} ${WRKDIR}/tinker/bench/*.run \ +${PREFIX}/share/tinker/bench + ${INSTALL_DATA} ${WRKDIR}/tinker/test/* ${PREFIX}/share/tinker/test +.endif + @${ECHO} "" + @${ECHO} " **********************************************************" + @${ECHO} " The author requests that you return a license form " + @${ECHO} " to him if you find Tinker to be useful. " + @${ECHO} " " + @${ECHO} " See ${PREFIX}/share/tinker/doc for license forms. " + @${ECHO} " **********************************************************" + @${ECHO} "" + +.include <bsd.port.post.mk> diff --git a/biology/tinker/distinfo b/biology/tinker/distinfo new file mode 100644 index 000000000000..83ef8bd973ed --- /dev/null +++ b/biology/tinker/distinfo @@ -0,0 +1 @@ +MD5 (tinker.tar.gz) = 9b21715ee725eddbcd750a1d0f5836b4 diff --git a/biology/tinker/files/patch-aa b/biology/tinker/files/patch-aa new file mode 100644 index 000000000000..455841a57a8e --- /dev/null +++ b/biology/tinker/files/patch-aa @@ -0,0 +1,218 @@ +*** ../make/Makefile.orig Sat Apr 11 11:38:14 1998 +--- ../make/Makefile Sat Nov 14 02:05:02 1998 +*************** +*** 9,16 **** + ## + ## 1. make all Build all the TINKER executables + ## 2. make rename Move the executables to BINDIR +! ## 3. make remove_links Create soft links in LINKDIR +! ## 4. make create_links Remove soft links from LINKDIR + ## 6. make listing Concatenate source to tinker.txt + ## 5. make clean Delete objects and executables + ## +--- 9,16 ---- + ## + ## 1. make all Build all the TINKER executables + ## 2. make rename Move the executables to BINDIR +! ## 3. make remove_links Remove soft links in LINKDIR +! ## 4. make create_links Create soft links from LINKDIR + ## 6. make listing Concatenate source to tinker.txt + ## 5. make clean Delete objects and executables + ## +*************** +*** 30,38 **** + ## LINKDIR Linked Copies of TINKER Executables + ## + +! TINKERDIR = /user/ponder/tinker +! BINDIR = $(TINKERDIR)/bin +! LINKDIR = /usr/local/bin + + #################################################################### + ## Known Machine Types; Uncomment One of the Following Sections ## +--- 30,38 ---- + ## LINKDIR Linked Copies of TINKER Executables + ## + +! TINKERDIR = ${WRKDIR} +! BINDIR = ${PREFIX}/bin +! #LINKDIR = /usr/local/bin + + #################################################################### + ## Known Machine Types; Uncomment One of the Following Sections ## +*************** +*** 45,57 **** + ## Compiler: DEC Fortran 77/90, V4.1 + ## + +! F77 = /usr/bin/f77 +! RM = /sbin/rm +! LIBS = +! F77FLAGS = -c +! OPTFLAGS = -fast -tune host +! LIBFLAGS = -rlv +! LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched + + ## + ## Machine: Silicon Graphics +--- 45,57 ---- + ## Compiler: DEC Fortran 77/90, V4.1 + ## + +! #F77 = /usr/bin/f77 +! #RM = /sbin/rm +! #LIBS = +! #F77FLAGS = -c +! #OPTFLAGS = -fast -tune host +! #LIBFLAGS = -rlv +! #LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched + + ## + ## Machine: Silicon Graphics +*************** +*** 104,109 **** +--- 104,134 ---- + #diagq.o: + # ${F77} ${F77FLAGS} -ffast-math diagq.f + ++ ## ++ ## Machine: IntelPC ++ ## CPU Type: Pentium Pro ++ ## Oper Sys: FreeBSD 3.0 ++ ## Compiler: f77(f2c/gcc version 2.7.2.1) || egcs g77 ++ ## ++ ++ F77 = ${FC} ++ RM = /bin/rm ++ ++ .if ${FC}==f77 ++ LIBS = -lU77 ++ F77FLAGS = -NL400 -c ++ LINKFLAGS = -L${PREFIX}/lib ++ .elseif ${FC}==g77 ++ LIBS= ++ F77FLAGS = -Wno-globals -fno-globals -c ++ LINKFLAGS = ++ .endif ++ ++ OPTFLAGS = ${FFLAGS} -ffast-math -malign-double ++ LIBFLAGS = -rcuv ++ diagq.o: ++ ${F77} ${F77FLAGS} -ffast-math diagq.f ++ + ################################################################# + ## Should not be Necessary to Change Things Below this Point ## + ################################################################# +*************** +*** 766,771 **** +--- 791,797 ---- + volume2.o \ + writeout.o \ + xyzatm.o ++ ranlib libtinker.a + + alchemy.x: + ${F77} ${LINKFLAGS} -o alchemy.x alchemy.o libtinker.a ${LIBS} +*************** +*** 857,906 **** + ${F77} ${LINKFLAGS} -o xyzsybyl.x xyzsybyl.o libtinker.a ${LIBS} + + rename: +! mv alchemy.x $(BINDIR)/alchemy +! mv analyze.x $(BINDIR)/analyze +! mv anneal.x $(BINDIR)/anneal +! mv archive.x $(BINDIR)/archive +! mv correlate.x $(BINDIR)/correlate +! mv crystal.x $(BINDIR)/crystal +! mv distgeom.x $(BINDIR)/distgeom +! mv document.x $(BINDIR)/document +! mv dynamic.x $(BINDIR)/dynamic +! mv gda.x $(BINDIR)/gda +! mv intedit.x $(BINDIR)/intedit +! mv intxyz.x $(BINDIR)/intxyz +! mv minimize.x $(BINDIR)/minimize +! mv minirot.x $(BINDIR)/minirot +! mv newton.x $(BINDIR)/newton +! mv newtrot.x $(BINDIR)/newtrot +! mv optimize.x $(BINDIR)/optimize +! mv optirot.x $(BINDIR)/optirot +! mv optrigid.x $(BINDIR)/optrigid +! mv path.x $(BINDIR)/path +! mv pdbxyz.x $(BINDIR)/pdbxyz +! mv protein.x $(BINDIR)/protein +! mv pss.x $(BINDIR)/pss +! mv pssrigid.x $(BINDIR)/pssrigid +! mv pssrot.x $(BINDIR)/pssrot +! mv saddle.x $(BINDIR)/saddle +! mv sniffer.x $(BINDIR)/sniffer +! mv spacefill.x $(BINDIR)/spacefill +! mv superpose.x $(BINDIR)/superpose +! mv sybylxyz.x $(BINDIR)/sybylxyz +! mv testgrad.x $(BINDIR)/testgrad +! mv testhess.x $(BINDIR)/testhess +! mv testlight.x $(BINDIR)/testlight +! mv testrot.x $(BINDIR)/testrot +! mv timer.x $(BINDIR)/timer +! mv timerot.x $(BINDIR)/timerot +! mv vibrate.x $(BINDIR)/vibrate +! mv vibrot.x $(BINDIR)/vibrot +! mv xtalfit.x $(BINDIR)/xtalfit +! mv xtalmin.x $(BINDIR)/xtalmin +! mv xyzedit.x $(BINDIR)/xyzedit +! mv xyzint.x $(BINDIR)/xyzint +! mv xyzpdb.x $(BINDIR)/xyzpdb +! mv xyzsybyl.x $(BINDIR)/xyzsybyl + + remove_links: + rm -f $(LINKDIR)/alchemy +--- 883,932 ---- + ${F77} ${LINKFLAGS} -o xyzsybyl.x xyzsybyl.o libtinker.a ${LIBS} + + rename: +! ${INSTALL} -s alchemy.x $(BINDIR)/alchemy +! ${INSTALL} -s analyze.x $(BINDIR)/analyze +! ${INSTALL} -s anneal.x $(BINDIR)/anneal +! ${INSTALL} -s archive.x $(BINDIR)/archive +! ${INSTALL} -s correlate.x $(BINDIR)/correlate +! ${INSTALL} -s crystal.x $(BINDIR)/crystal +! ${INSTALL} -s distgeom.x $(BINDIR)/distgeom +! ${INSTALL} -s document.x $(BINDIR)/document +! ${INSTALL} -s dynamic.x $(BINDIR)/dynamic +! ${INSTALL} -s gda.x $(BINDIR)/gda +! ${INSTALL} -s intedit.x $(BINDIR)/intedit +! ${INSTALL} -s intxyz.x $(BINDIR)/intxyz +! ${INSTALL} -s minimize.x $(BINDIR)/minimize +! ${INSTALL} -s minirot.x $(BINDIR)/minirot +! ${INSTALL} -s newton.x $(BINDIR)/newton +! ${INSTALL} -s newtrot.x $(BINDIR)/newtrot +! ${INSTALL} -s optimize.x $(BINDIR)/optimize +! ${INSTALL} -s optirot.x $(BINDIR)/optirot +! ${INSTALL} -s optrigid.x $(BINDIR)/optrigid +! ${INSTALL} -s path.x $(BINDIR)/path +! ${INSTALL} -s pdbxyz.x $(BINDIR)/pdbxyz +! ${INSTALL} -s protein.x $(BINDIR)/protein +! ${INSTALL} -s pss.x $(BINDIR)/pss +! ${INSTALL} -s pssrigid.x $(BINDIR)/pssrigid +! ${INSTALL} -s pssrot.x $(BINDIR)/pssrot +! ${INSTALL} -s saddle.x $(BINDIR)/saddle +! ${INSTALL} -s sniffer.x $(BINDIR)/sniffer +! ${INSTALL} -s spacefill.x $(BINDIR)/spacefill +! ${INSTALL} -s superpose.x $(BINDIR)/superpose +! ${INSTALL} -s sybylxyz.x $(BINDIR)/sybylxyz +! ${INSTALL} -s testgrad.x $(BINDIR)/testgrad +! ${INSTALL} -s testhess.x $(BINDIR)/testhess +! ${INSTALL} -s testlight.x $(BINDIR)/testlight +! ${INSTALL} -s testrot.x $(BINDIR)/testrot +! ${INSTALL} -s timer.x $(BINDIR)/timer +! ${INSTALL} -s timerot.x $(BINDIR)/timerot +! ${INSTALL} -s vibrate.x $(BINDIR)/vibrate +! ${INSTALL} -s vibrot.x $(BINDIR)/vibrot +! ${INSTALL} -s xtalfit.x $(BINDIR)/xtalfit +! ${INSTALL} -s xtalmin.x $(BINDIR)/xtalmin +! ${INSTALL} -s xyzedit.x $(BINDIR)/xyzedit +! ${INSTALL} -s xyzint.x $(BINDIR)/xyzint +! ${INSTALL} -s xyzpdb.x $(BINDIR)/xyzpdb +! ${INSTALL} -s xyzsybyl.x $(BINDIR)/xyzsybyl + + remove_links: + rm -f $(LINKDIR)/alchemy diff --git a/biology/tinker/files/patch-ab b/biology/tinker/files/patch-ab new file mode 100644 index 000000000000..c24301fb8ea3 --- /dev/null +++ b/biology/tinker/files/patch-ab @@ -0,0 +1,19 @@ +*** ../doc/license.txt.orig Fri Aug 28 23:47:07 1998 +--- ../doc/license.txt Fri Aug 28 23:49:13 1998 +*************** +*** 1,7 **** +! TINKER Software Tools for Molecular Design + + Version 3.6 February 1998 +! Copyright © 1990-1998 Jay William Ponder + + TINKER is a modular program package for molecular mechanics- + based potential energy calculations, molecular dynamics +--- 1,7 ---- +! TINKER -- Software Tools for Molecular Design + + Version 3.6 February 1998 +! Copyright 1990-1998 Jay William Ponder + + TINKER is a modular program package for molecular mechanics- + based potential energy calculations, molecular dynamics diff --git a/biology/tinker/files/patch-ac b/biology/tinker/files/patch-ac new file mode 100644 index 000000000000..79fbd359856e --- /dev/null +++ b/biology/tinker/files/patch-ac @@ -0,0 +1,13 @@ +*** ../doc/summary.txt.orig Fri Aug 28 23:50:17 1998 +--- ../doc/summary.txt Fri Aug 28 23:50:33 1998 +*************** +*** 1,4 **** +! TINKER Software Tools for Molecular Design + + Jay Ponder Lab, Dept. of Biochemistry & Molecular + Biophysics, +--- 1,4 ---- +! TINKER -- Software Tools for Molecular Design + + Jay Ponder Lab, Dept. of Biochemistry & Molecular + Biophysics, diff --git a/biology/tinker/files/patch-ad b/biology/tinker/files/patch-ad new file mode 100644 index 000000000000..7171c8290043 --- /dev/null +++ b/biology/tinker/files/patch-ad @@ -0,0 +1,7 @@ +*** ../bench/crambin.run.orig Sat Aug 29 21:54:06 1998 +--- ../bench/crambin.run Sat Aug 29 21:54:20 1998 +*************** +*** 1 **** +! ../bin/timer < crambin.input +--- 1 ---- +! timer < crambin.input diff --git a/biology/tinker/files/patch-ae b/biology/tinker/files/patch-ae new file mode 100644 index 000000000000..d8d1efdaf941 --- /dev/null +++ b/biology/tinker/files/patch-ae @@ -0,0 +1,7 @@ +*** ../bench/crystal.run.orig Sat Aug 29 21:56:20 1998 +--- ../bench/crystal.run Sat Aug 29 21:56:30 1998 +*************** +*** 1 **** +! ../bin/timer < crystal.input +--- 1 ---- +! timer < crystal.input diff --git a/biology/tinker/files/patch-af b/biology/tinker/files/patch-af new file mode 100644 index 000000000000..a1fa92a8963a --- /dev/null +++ b/biology/tinker/files/patch-af @@ -0,0 +1,11 @@ +*** ../bench/water.run.orig Sat Aug 29 21:56:44 1998 +--- ../bench/water.run Sat Aug 29 21:56:58 1998 +*************** +*** 1,3 **** + cp water.dyn0 water.dyn +! time ../bin/dynamic < water.input + rm water.dyn +--- 1,3 ---- + cp water.dyn0 water.dyn +! time dynamic < water.input + rm water.dyn diff --git a/biology/tinker/pkg-comment b/biology/tinker/pkg-comment new file mode 100644 index 000000000000..61cbdec11bb1 --- /dev/null +++ b/biology/tinker/pkg-comment @@ -0,0 +1 @@ +a general purpose molecular modelling package. diff --git a/biology/tinker/pkg-descr b/biology/tinker/pkg-descr new file mode 100644 index 000000000000..7a3ea6c47453 --- /dev/null +++ b/biology/tinker/pkg-descr @@ -0,0 +1,12 @@ +Tinker is a set of small programs for doing general purpose molecular +modeling. Tools are included for energy minimizations, geometry +calculations, and molecular analysis calculations. Tools for +converting coordinate sets are also provided. + +Tinker employs several force fields and minimizaation techniques. +Simulated annealing and molecular dynamics can be performed with +Tinker. + +For more information visit the web page at: + +http://dasher.wustl.edu/tinker/ diff --git a/biology/tinker/pkg-plist b/biology/tinker/pkg-plist new file mode 100644 index 000000000000..80f3c8486d6d --- /dev/null +++ b/biology/tinker/pkg-plist @@ -0,0 +1,336 @@ +bin/alchemy +bin/analyze +bin/anneal +bin/archive +bin/correlate +bin/crystal +bin/distgeom +bin/document +bin/dynamic +bin/gda +bin/intedit +bin/intxyz +bin/minimize +bin/minirot +bin/newton +bin/newtrot +bin/optimize +bin/optirot +bin/optrigid +bin/path +bin/pdbxyz +bin/protein +bin/pss +bin/pssrigid +bin/pssrot +bin/saddle +bin/sniffer +bin/spacefill +bin/superpose +bin/sybylxyz +bin/testgrad +bin/testhess +bin/testlight +bin/testrot +bin/timer +bin/timerot +bin/vibrate +bin/vibrot +bin/xtalfit +bin/xtalmin +bin/xyzedit +bin/xyzint +bin/xyzpdb +bin/xyzsybyl +share/tinker/params/README +share/tinker/params/amber.prm +share/tinker/params/charmm.prm +share/tinker/params/emr.prm +share/tinker/params/hoch.prm +share/tinker/params/merck.prm +share/tinker/params/mm2.prm +share/tinker/params/mm3.prm +share/tinker/params/mm3pro.prm +share/tinker/params/mmffpro.prm +share/tinker/params/opls.prm +share/tinker/params/oplsaa.prm +share/tinker/params/smooth.prm +share/tinker/params/tinker.prm +share/tinker/params/water.prm +share/tinker/doc/README +share/tinker/doc/guide.ps.Z +share/tinker/doc/guide.txt +share/tinker/doc/license.ps +share/tinker/doc/license.txt +share/tinker/doc/logo.ps.Z +share/tinker/doc/spine.ps +share/tinker/doc/summary.ps +share/tinker/doc/summary.txt +share/tinker/tinker.txt +share/tinker/example/README +share/tinker/example/anion.dyn0 +share/tinker/example/anion.in1 +share/tinker/example/anion.in2 +share/tinker/example/anion.key +share/tinker/example/anion.log +share/tinker/example/anion.run +share/tinker/example/anion.xyz +share/tinker/example/argon.1st +share/tinker/example/argon.in1 +share/tinker/example/argon.in2 +share/tinker/example/argon.key +share/tinker/example/argon.log +share/tinker/example/argon.run +share/tinker/example/clean.make +share/tinker/example/cluster.in1 +share/tinker/example/cluster.key +share/tinker/example/cluster.log +share/tinker/example/cluster.run +share/tinker/example/cluster.xyz +share/tinker/example/crambin.in1 +share/tinker/example/crambin.in2 +share/tinker/example/crambin.in3 +share/tinker/example/crambin.key +share/tinker/example/crambin.log +share/tinker/example/crambin.pdb +share/tinker/example/crambin.run +share/tinker/example/cyclohex.boat +share/tinker/example/cyclohex.chair +share/tinker/example/cyclohex.in1 +share/tinker/example/cyclohex.in2 +share/tinker/example/cyclohex.in3 +share/tinker/example/cyclohex.key +share/tinker/example/cyclohex.log +share/tinker/example/cyclohex.run +share/tinker/example/enkephalin.in1 +share/tinker/example/enkephalin.in2 +share/tinker/example/enkephalin.in3 +share/tinker/example/enkephalin.key +share/tinker/example/enkephalin.log +share/tinker/example/enkephalin.run +share/tinker/example/formamide.cell +share/tinker/example/formamide.in1 +share/tinker/example/formamide.in2 +share/tinker/example/formamide.in3 +share/tinker/example/formamide.in4 +share/tinker/example/formamide.key +share/tinker/example/formamide.log +share/tinker/example/formamide.run +share/tinker/bench/crambin.input +share/tinker/bench/crambin.key +share/tinker/bench/crambin.run +share/tinker/bench/crambin.xyz +share/tinker/bench/crystal.input +share/tinker/bench/crystal.key +share/tinker/bench/crystal.run +share/tinker/bench/crystal.xyz +share/tinker/bench/results-2.3 +share/tinker/bench/results-2.4 +share/tinker/bench/results-2.9 +share/tinker/bench/results-3.1 +share/tinker/bench/results-3.2 +share/tinker/bench/results-3.4 +share/tinker/bench/results-3.5 +share/tinker/bench/water.dyn0 +share/tinker/bench/water.input +share/tinker/bench/water.key +share/tinker/bench/water.run +share/tinker/bench/water.xyz +share/tinker/test/README +share/tinker/test/ala20.key +share/tinker/test/ala20.xyz +share/tinker/test/annulene.int +share/tinker/test/annulene.key +share/tinker/test/annulene.xyz +share/tinker/test/annulene2.key +share/tinker/test/annulene2.xyz +share/tinker/test/annulene3.key +share/tinker/test/annulene3.xyz +share/tinker/test/arach.int +share/tinker/test/arach.key +share/tinker/test/arach.xmol +share/tinker/test/arach.xyz +share/tinker/test/azulene.int +share/tinker/test/azulene.key +share/tinker/test/azulene.xyz +share/tinker/test/bearing.big +share/tinker/test/bearing.key +share/tinker/test/bearing.pdb +share/tinker/test/bearing.xyz +share/tinker/test/benzene.int +share/tinker/test/benzene.key +share/tinker/test/benzene.xyz +share/tinker/test/butane.int +share/tinker/test/butane.key +share/tinker/test/butane.xyz +share/tinker/test/butane2.int +share/tinker/test/butane2.key +share/tinker/test/butane2.xyz +share/tinker/test/butanes.dyn +share/tinker/test/butanes.key +share/tinker/test/butanes.xyz +share/tinker/test/butanex.key +share/tinker/test/butanex.xyz +share/tinker/test/butopls.int +share/tinker/test/butopls.key +share/tinker/test/butopls.xyz +share/tinker/test/butopls2.int +share/tinker/test/butopls2.key +share/tinker/test/butopls2.xyz +share/tinker/test/c5.int +share/tinker/test/c5.key +share/tinker/test/c5.xyz +share/tinker/test/c7ax.int +share/tinker/test/c7ax.key +share/tinker/test/c7ax.xyz +share/tinker/test/c7eq.int +share/tinker/test/c7eq.key +share/tinker/test/c7eq.xyz +share/tinker/test/cpentene.key +share/tinker/test/cpentene.xyz +share/tinker/test/crambin.int +share/tinker/test/crambin.key +share/tinker/test/crambin.pdb +share/tinker/test/crambin.seq +share/tinker/test/crambin.xyz +share/tinker/test/crambinx.key +share/tinker/test/crambinx.xyz +share/tinker/test/crown.int +share/tinker/test/crown.key +share/tinker/test/crown.xyz +share/tinker/test/cychept.int +share/tinker/test/cychept.key +share/tinker/test/cychept.xyz +share/tinker/test/cyclo.int +share/tinker/test/cyclo.key +share/tinker/test/cyclo.xyz +share/tinker/test/cyclo2.int +share/tinker/test/cyclo2.key +share/tinker/test/cyclo2.xyz +share/tinker/test/nma.int +share/tinker/test/diene.int +share/tinker/test/diene.key +share/tinker/test/diene.xyz +share/tinker/test/dimethane.key +share/tinker/test/dimethane.xyz +share/tinker/test/diwater.key +share/tinker/test/diwater.lin +share/tinker/test/diwater.xyz +share/tinker/test/enkephalin.int +share/tinker/test/enkephalin.key +share/tinker/test/enkephalin.make +share/tinker/test/enkephalin.pdb +share/tinker/test/enkephalin.seq +share/tinker/test/enkephalin.xyz +share/tinker/test/ermer.int +share/tinker/test/ermer.key +share/tinker/test/ermer.xyz +share/tinker/test/ethane.int +share/tinker/test/ethane.key +share/tinker/test/ethane.xyz +share/tinker/test/ethylene.int +share/tinker/test/ethylene.key +share/tinker/test/ethylene.xyz +share/tinker/test/flane.int +share/tinker/test/flane.key +share/tinker/test/flane.xyz +share/tinker/test/furan.int +share/tinker/test/furan.key +share/tinker/test/furan.xyz +share/tinker/test/glucose.key +share/tinker/test/glucose.xyz +share/tinker/test/helix.key +share/tinker/test/helix.xyz +share/tinker/test/imidazole.int +share/tinker/test/imidazole.key +share/tinker/test/imidazole.xyz +share/tinker/test/imine.int +share/tinker/test/imine.key +share/tinker/test/imine.xyz +share/tinker/test/lactam.key +share/tinker/test/lactam.xyz +share/tinker/test/methane.int +share/tinker/test/methane.key +share/tinker/test/methane.xyz +share/tinker/test/methanol.key +share/tinker/test/methanol.xyz +share/tinker/test/nma.key +share/tinker/test/nma.xyz +share/tinker/test/nmabox.dyn +share/tinker/test/nmabox.key +share/tinker/test/nmabox.xyz +share/tinker/test/nstilbene.int +share/tinker/test/nstilbene.key +share/tinker/test/nstilbene.xyz +share/tinker/test/octane.int +share/tinker/test/octane.key +share/tinker/test/octane.xyz +share/tinker/test/octane2.int +share/tinker/test/octane2.key +share/tinker/test/octane2.xyz +share/tinker/test/octene.key +share/tinker/test/octene.xyz +share/tinker/test/palmitate.key +share/tinker/test/palmitate.xyz +share/tinker/test/peptide.int +share/tinker/test/peptide.key +share/tinker/test/peptide.make +share/tinker/test/peptide.pdb +share/tinker/test/peptide.seq +share/tinker/test/peptide.xyz +share/tinker/test/phenanth.key +share/tinker/test/phenanth.xyz +share/tinker/test/photo.key +share/tinker/test/photo.pdb +share/tinker/test/photo.seq +share/tinker/test/photo.xyz +share/tinker/test/propellane.int +share/tinker/test/propellane.key +share/tinker/test/propellane.xyz +share/tinker/test/pyridine.int +share/tinker/test/pyridine.key +share/tinker/test/pyridine.xyz +share/tinker/test/pyrrole.int +share/tinker/test/pyrrole.key +share/tinker/test/pyrrole.xyz +share/tinker/test/retinoic.key +share/tinker/test/retinoic.xyz +share/tinker/test/sterol.key +share/tinker/test/sterol.xyz +share/tinker/test/styrene.int +share/tinker/test/styrene.key +share/tinker/test/styrene.xyz +share/tinker/test/thiadiene.int +share/tinker/test/thiadiene.key +share/tinker/test/thiadiene.xyz +share/tinker/test/thiophene.int +share/tinker/test/thiophene.key +share/tinker/test/thiophene.xyz +share/tinker/test/thr.int +share/tinker/test/thr.key +share/tinker/test/thr.xyz +share/tinker/test/water.int +share/tinker/test/water.key +share/tinker/test/water.xyz +share/tinker/test/waterbig.key +share/tinker/test/waterbig.xyz +share/tinker/test/waterbox.dyn +share/tinker/test/waterbox.key +share/tinker/test/waterbox.xyz +share/tinker/test/waterhuge.key +share/tinker/test/waterhuge.xyz +share/tinker/test/wateroct.dyn +share/tinker/test/wateroct.key +share/tinker/test/wateroct.xyz +share/tinker/test/watersmall.dyn +share/tinker/test/watersmall.key +share/tinker/test/watersmall.xyz +share/tinker/test/white.int +share/tinker/test/white.key +share/tinker/test/white.xyz +@dirrm share/tinker/params +@dirrm share/tinker/doc +@dirrm share/tinker/example +@dirrm share/tinker/bench +@dirrm share/tinker/test +@dirrm share/tinker |