|
Name |
|
Date |
Size |
#Lines |
LOC |
| .. | | 03-May-2022 | - |
| bench_suite/ | H | 12-Jun-2008 | - | 38,099 | 38,069 |
| cifo/ | H | 03-May-2022 | - | 4,100 | 2,542 |
| doc/ | H | 03-May-2022 | - | 3,107 | 2,216 |
| makemol/ | H | 21-Aug-2017 | - | 10,560 | 10,393 |
| moldb/ | H | 17-Aug-2017 | - | 13,624 | 13,535 |
| old/ | H | 10-Jan-2015 | - | 1,955 | 1,600 |
| sample/ | H | 03-May-2022 | - | 201,817 | 201,521 |
| tranal/ | H | 21-Aug-2017 | - | 5,666 | 4,982 |
| .~lock.spline.ods# | H A D | 12-Feb-2010 | 95 | 1 | 1 |
| COPYRIGHT | H A D | 19-Dec-2006 | 225 | 11 | 6 |
| Changes | H A D | 21-Aug-2017 | 9 KiB | 271 | 188 |
| LICENSE | H A D | 20-Nov-2005 | 127 | 6 | 3 |
| Makefile | H A D | 17-Aug-2017 | 241 | 18 | 16 |
| Makefile.deb | H A D | 12-Jan-2013 | 313 | 14 | 10 |
| Makefile.f77 | H A D | 17-Aug-2017 | 312 | 15 | 11 |
| Makefile.gfortran | H A D | 05-Feb-2013 | 326 | 15 | 11 |
| Makefile.ifort | H A D | 03-May-2014 | 301 | 14 | 10 |
| Makefile.mpi | H A D | 17-Aug-2017 | 314 | 15 | 11 |
| Makefile.mpi_r8 | H A D | 05-Feb-2013 | 436 | 18 | 14 |
| Makefile.pgi | H A D | 05-Feb-2013 | 289 | 14 | 10 |
| Makefile.static | H A D | 17-Aug-2017 | 306 | 14 | 10 |
| README | H A D | 21-Aug-2017 | 1.3 KiB | 36 | 25 |
| aver.f | H A D | 05-Jan-2014 | 37.2 KiB | 1,147 | 1,056 |
| cpu_cray.f | H A D | 28-Aug-1997 | 128 | 7 | 6 |
| cpu_dummy.f | H A D | 12-Dec-1996 | 219 | 11 | 4 |
| cpu_intel.f | H A D | 17-Aug-2009 | 129 | 7 | 6 |
| cpu_linux.f | H A D | 21-Aug-1997 | 130 | 7 | 6 |
| cpu_mpi.f | H A D | 12-Feb-1999 | 240 | 10 | 6 |
| cpu_pgi.f | H A D | 18-Feb-2000 | 251 | 10 | 5 |
| dimpar.h | H A D | 17-Aug-2017 | 3 KiB | 70 | 68 |
| forces.f | H A D | 24-Aug-2016 | 68.7 KiB | 2,204 | 1,539 |
| getcpu.c | H A D | 08-Aug-2001 | 119 | 7 | 5 |
| getcpucr.c | H A D | 12-Jun-1998 | 215 | 13 | 8 |
| input.f | H A D | 17-Aug-2017 | 42 KiB | 1,410 | 1,111 |
| main.f | H A D | 17-Aug-2017 | 33.5 KiB | 957 | 600 |
| md.in | H A D | 17-Aug-2017 | 706 | 50 | 46 |
| md.in_ee | H A D | 17-Aug-2017 | 737 | 51 | 47 |
| md.input_pi | H A D | 20-Nov-2007 | 614 | 47 | 43 |
| mdee.f | H A D | 12-Jan-2016 | 35.6 KiB | 1,230 | 1,049 |
| mdstep.f | H A D | 17-Aug-2017 | 45.9 KiB | 1,284 | 864 |
| mpi.f | H A D | 04-Jan-2015 | 21.1 KiB | 808 | 638 |
| mpi_double.f | H A D | 05-Jan-2014 | 21.3 KiB | 808 | 637 |
| mpi_r4.f | H A D | 05-Jan-2014 | 21.1 KiB | 808 | 639 |
| mpi_safe.f | H A D | 05-Jan-2014 | 23.3 KiB | 859 | 680 |
| pimd.f | H A D | 12-Jan-2013 | 37.4 KiB | 1,170 | 888 |
| prcm.h | H A D | 17-Aug-2017 | 11.6 KiB | 256 | 251 |
| restart.f | H A D | 05-Jan-2014 | 23.2 KiB | 703 | 548 |
| scalar.f | H A D | 05-Jan-2014 | 4.7 KiB | 189 | 137 |
| service.f | H A D | 17-Aug-2017 | 32.1 KiB | 1,139 | 874 |
| setup.f | H A D | 06-Feb-2015 | 40.5 KiB | 1,385 | 1,138 |
| util.f | H A D | 17-Aug-2009 | 12.6 KiB | 536 | 463 |
README
1==================================================================
2* The molecular dynamics (MD) program *
3* v.5.2.8 from 16 Aug. 2017 *
4==================================================================
5
6
7Authors:
8
9Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se)
10Aatto Laaksonen (aatto@mmk.su.se)
11
12Div. Physical Chemistry
13Arrhenius Laboratory
14Stockholm University
15S 106 91 Stockholm
16Sweden
17
18
19=====================================================================
20
21This program is a general purpose molecular dynamics code for simulations
22of mixtures of either rigid or flexible molecules, interacting by
23AMBER-like force field in a periodic rectangular cell. In the case of
24flexible molecules the double time step algorithm is used.
25Algotithms for NVE, NVT, NPT and anisotropic NPT are employed,
26Ewald sum for treatment of the electrostatic interactions,
27account for quantum effects using path integral approach,
28calculation of solvation free energy by expanded ensemble method
29The program can be run both in sequential and parallel execution, in
30the latter case the MPI parallel environment is required.
31
32=======================================================================
33
34See futher details in "doc" directory
35
36