| 2001-05-14 |
lindahl | Tagged files with gromacs 3.0 header and added some... |
commit | commitdiff | tree | snapshot |
| 2001-05-14 |
lindahl | Tagged files with gromacs 3.0 header |
commit | commitdiff | tree | snapshot |
| 2001-05-14 |
lindahl | Updated copyright |
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| 2001-05-14 |
hess | added env var to make lincs more accurate for testing... |
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| 2001-05-14 |
spoel | Fixed dangling pointers. |
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| 2001-05-14 |
lindahl | Moved local to contrib and fixed the double prec. bug... |
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| 2001-05-14 |
lindahl | Moving local to contrib |
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| 2001-05-11 |
hess | several options now use the original times, iso t0... |
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| 2001-05-10 |
hess | fixed a typo introduced in the previous commit |
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| 2001-05-09 |
hess | added help for -center |
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| 2001-05-09 |
hess | removed g_rdens, since g_rdf -com does the same |
commit | commitdiff | tree | snapshot |
| 2001-05-09 |
hess | g_rdf can now analyze multiple groups at once |
commit | commitdiff | tree | snapshot |
| 2001-05-09 |
hess | fixed a lot of qsort call's with 0 elements |
commit | commitdiff | tree | snapshot |
| 2001-05-09 |
hess | fixed print of 0 character for only water chain |
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| 2001-05-09 |
hess | added a reference to g_analyze for the cosine content |
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| 2001-05-09 |
hess | removed the absolute overlap measure to avoid confusion |
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| 2001-05-09 |
hess | changed printf %u to %d because of atom_id change,... |
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| 2001-05-09 |
spoel | Modified offensive function name "delete" |
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| 2001-05-08 |
hess | added a hidden option for -ee |
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| 2001-05-08 |
anton | changed do_view's into view_all |
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| 2001-05-08 |
hess | fixed bug in combination -bt octahedron -d |
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| 2001-05-04 |
anton | fixed plot labels |
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| 2001-05-03 |
hess | made shake angles check IF_ATYPE, so G96ANGLES are... |
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| 2001-05-01 |
hess | added power fitting |
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| 2001-04-26 |
anton | removed reference to ps as time unit (depends on input... |
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| 2001-04-26 |
anton | extended time unit support to -b/-e/-dt options |
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| 2001-04-26 |
anton | put all file option parsing in one place; added time... |
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| 2001-04-26 |
hess | fixed nrdf with rotational fit when natoms=2 |
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| 2001-04-26 |
hess | serious memory problem |
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| 2001-04-25 |
spoel | Updated citedb (made a structure out of it). |
commit | commitdiff | tree | snapshot |
| 2001-04-25 |
spoel | removed citeit.dat |
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| 2001-04-25 |
hess | fixed the tric pbc when not using -mol |
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| 2001-04-25 |
hess | changed analysis back to analyses |
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| 2001-04-24 |
hess | added a line to the manual |
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| 2001-04-24 |
anton | too little spaces |
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| 2001-04-24 |
anton | too many comma's |
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| 2001-04-24 |
anton | accidentally resurrected |
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| 2001-04-24 |
anton | changed 'analyses' (no such plural form) |
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| 2001-04-24 |
anton | oops, debug printf removed |
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| 2001-04-24 |
anton | added split in xvg/pdb proj files at zero times; added... |
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| 2001-04-24 |
anton | added view_all to view all viewable output file options... |
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| 2001-04-24 |
anton | added etTIME and '%t' label to parse time unit into... |
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| 2001-04-24 |
hess | added a better overlap criterion |
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| 2001-04-24 |
anton | added m and h to choices for -time |
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| 2001-04-24 |
anton | checks if two traj files have same starting time (can... |
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| 2001-04-24 |
anton | now uses pdbformat for visualizing box |
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| 2001-04-24 |
anton | added macro PR_VEC for printf rvec/ivec |
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| 2001-04-24 |
anton | parse fr->natoms as integer iso pointer to read_next_xt... |
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| 2001-04-24 |
anton | fixed typo in text |
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| 2001-04-24 |
anton | added view_all to view all viewable output file options... |
commit | commitdiff | tree | snapshot |
| 2001-04-24 |
spoel | Updated |
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| 2001-04-24 |
spoel | Obsolete |
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| 2001-04-24 |
spoel | OUtdated |
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| 2001-04-24 |
spoel | Removed GMXLIB checks and replaced by libopen calls. |
commit | commitdiff | tree | snapshot |
| 2001-04-23 |
spoel | Fixed bug for PME tables, and made the input file a... |
commit | commitdiff | tree | snapshot |
| 2001-04-23 |
spoel | Added new program to generate table functions. |
commit | commitdiff | tree | snapshot |
| 2001-04-23 |
spoel | Added table potentials |
commit | commitdiff | tree | snapshot |
| 2001-04-23 |
spoel | Fixed SEGV. |
commit | commitdiff | tree | snapshot |
| 2001-04-23 |
spoel | Fixed compilation issues. |
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| 2001-04-22 |
spoel | Added option -table to mdrun for use with table functions. |
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| 2001-04-22 |
spoel | Added sigeps |
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| 2001-04-21 |
spoel | Working version that can read tables and combine these... |
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| 2001-04-20 |
spoel | Fixed bugs in reading user tables. It seems to work... |
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| 2001-04-20 |
spoel | Added xmdrun |
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| 2001-04-20 |
hess | added cosine content option and set -subav to true... |
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| 2001-04-19 |
anton | fixed description of 'user' functions (rtab/dtab/ctab) |
commit | commitdiff | tree | snapshot |
| 2001-04-18 |
spoel | Superfluous program removed. |
commit | commitdiff | tree | snapshot |
| 2001-04-17 |
spoel | Added new program |
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| 2001-04-17 |
hess | added some input checks to prevent segv's |
commit | commitdiff | tree | snapshot |
| 2001-04-12 |
hess | fixed some problems with preparation of the reference... |
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| 2001-04-11 |
anton | fixed typo (sorry Tuvok) |
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| 2001-04-11 |
anton | ++ |
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| 2001-04-10 |
hess | fixed reading of interactions with 0 force params |
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| 2001-04-05 |
anton | added Maiorov95 (& Crippen), rho/rmsd, and Feenstra99... |
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| 2001-04-05 |
anton | obsolete: data inlined in coprite.c so mdrun runs indep... |
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| 2001-04-04 |
hess | fixed fitting problem, when fit group contains atoms... |
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| 2001-03-29 |
hess | added 3 new bond types and F_EQM |
commit | commitdiff | tree | snapshot |
| 2001-03-28 |
hess | added bondtype 5 which has no potential |
commit | commitdiff | tree | snapshot |
| 2001-03-28 |
hess | fixed a typo |
commit | commitdiff | tree | snapshot |
| 2001-03-28 |
hess | added some more output for -ee and swapped n-1 and n |
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| 2001-03-27 |
hess | changed an atom_id from NOTSET to NO_ATID, since atom_i... |
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| 2001-03-25 |
spoel | Intermediate bug fix for dummy/PME. Although this fix... |
commit | commitdiff | tree | snapshot |
| 2001-03-25 |
spoel | Fixed calling getenv too often. |
commit | commitdiff | tree | snapshot |
| 2001-03-24 |
spoel | Added mpiio function tx_rx (not used yet, but under... |
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| 2001-03-23 |
hess | really removed nrestart and it works now |
commit | commitdiff | tree | snapshot |
| 2001-03-23 |
hess | fix the lateral axis always being x |
commit | commitdiff | tree | snapshot |
| 2001-03-22 |
spoel | Fixed declaration of omega |
commit | commitdiff | tree | snapshot |
| 2001-03-22 |
lindahl | Fixed a compiler error when using IBM+MASS libs+f77 |
commit | commitdiff | tree | snapshot |
| 2001-03-22 |
lindahl | Fixed a "fi" bug and removed src/local/Makefile from... |
commit | commitdiff | tree | snapshot |
| 2001-03-21 |
lindahl | Added an mpi suffix option |
commit | commitdiff | tree | snapshot |
| 2001-03-21 |
hess | ordered the blbnb matrix, the lincs matrix is now exact... |
commit | commitdiff | tree | snapshot |
| 2001-03-21 |
hess | commented out all references to cgs->a |
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| 2001-03-20 |
spoel | Updated |
commit | commitdiff | tree | snapshot |
| 2001-03-20 |
spoel | Added local dir. |
commit | commitdiff | tree | snapshot |
| 2001-03-20 |
spoel | New file |
commit | commitdiff | tree | snapshot |
| 2001-03-20 |
spoel | Obsolete |
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| 2001-03-20 |
hess | changed the order of energygrp exclusion checking back... |
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| 2001-03-20 |
lindahl | Enabled x86 truncation by default for gcc and x86 in... |
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| 2001-03-19 |
lindahl | Replaced PARALLEL define with USE_MPI |
commit | commitdiff | tree | snapshot |
| 2001-03-18 |
spoel | Added feature to dump list of hydrogen bonds to log... |
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