ViewVC Help
View Directory | Revision Log | Download Tarball | View Changeset | Root Listing
root/freemol/trunk/src/mengine/src
r111
File Last Change
 ../
LICENSE.txt 43 (12 years ago) by wdelano: add mengine license file
Makefile 108 (11 years ago) by wdelano:
SConstruct 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
active.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
angles.c 105 (11 years ago) by gilbertke: add job_contro.h
angles.h 105 (11 years ago) by gilbertke: add job_contro.h
asnsym.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
asnsym.h 63 (12 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
atom_k.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
attach.c 105 (11 years ago) by gilbertke: add job_contro.h
attached.h 63 (12 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
bonds_ff.h 105 (11 years ago) by gilbertke: add job_contro.h
caffeine.sdf 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
cutoffs.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
datastat.c 97 (11 years ago) by gilbertke: cleanup and removal of amber and opls
derivs.h 58 (12 years ago) by wdelano: code merge 20081130
dipmom.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
dipmom.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
draw.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
draw.h 97 (11 years ago) by gilbertke: cleanup and removal of amber and opls
drugs.sdf 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
eangle.c 105 (11 years ago) by gilbertke: add job_contro.h
ebond.c 105 (11 years ago) by gilbertke: add job_contro.h
ebufchrg.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
egeom.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
ehal.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
energies.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
eobpw.c 105 (11 years ago) by gilbertke: add job_contro.h
esolv.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
estrbnd.c 105 (11 years ago) by gilbertke: add job_contro.h
etorsion.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
field.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
field.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
fix.h 58 (12 years ago) by wdelano: code merge 20081130
get_mem.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
gmmx.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
gmmx_run.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
hess.h 63 (12 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
initiali.c 104 (11 years ago) by gilbertke: full dynamic memory allocation of molecule
job_control.h 105 (11 years ago) by gilbertke: add job_contro.h
kangle.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
kbond.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
kcharge.c 111 (11 years ago) by gilbertke: more atom localization
kopend.c 111 (11 years ago) by gilbertke: more atom localization
ksolv.c 111 (11 years ago) by gilbertke: more atom localization
kstrbnd.c 105 (11 years ago) by gilbertke: add job_contro.h
ktorsion.c 111 (11 years ago) by gilbertke: more atom localization
kvdw.c 111 (11 years ago) by gilbertke: more atom localization
mengine.c 105 (11 years ago) by gilbertke: add job_contro.h
mengine.py 32 (12 years ago) by tjod: correct python script to use mengine.exe
minimize.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
mmff94.h 58 (12 years ago) by wdelano: code merge 20081130
mmff94.prm 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
mmxconst.h 58 (12 years ago) by wdelano: code merge 20081130
mmxconst.prm 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
multi.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
nonbond.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
numeral.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
pcm7.c 111 (11 years ago) by gilbertke: more atom localization
pcmod.h 111 (11 years ago) by gilbertke: more atom localization
pcmsiz.h 105 (11 years ago) by gilbertke: add job_contro.h
pcmwin1.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
pcmwin2.c 105 (11 years ago) by gilbertke: add job_contro.h
pcwin.h 111 (11 years ago) by gilbertke: more atom localization
pdb.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
pot.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
query.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
read.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
read_pcm.c 97 (11 years ago) by gilbertke: cleanup and removal of amber and opls
read_sdf.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
readprm.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
rings.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
rings.h 105 (11 years ago) by gilbertke: add job_contro.h
search.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
solv.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
solve.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
tabulator.h 58 (12 years ago) by wdelano: code merge 20081130
tncg.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
torsions.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
torsions.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
type_mmx.c 104 (11 years ago) by gilbertke: full dynamic memory allocation of molecule
utility.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
utility.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
vibrate.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
vibrate.h 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
xlogp.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
         86 files shown