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bench_suite/H12-Jun-2008-38,09938,069

cifo/H03-May-2022-4,1002,542

doc/H03-May-2022-3,1072,216

makemol/H21-Aug-2017-10,56010,393

moldb/H17-Aug-2017-13,62413,535

old/H10-Jan-2015-1,9551,600

sample/H03-May-2022-201,817201,521

tranal/H21-Aug-2017-5,6664,982

.~lock.spline.ods#H A D12-Feb-201095 11

COPYRIGHTH A D19-Dec-2006225 116

ChangesH A D21-Aug-20179 KiB271188

LICENSEH A D20-Nov-2005127 63

MakefileH A D17-Aug-2017241 1816

Makefile.debH A D12-Jan-2013313 1410

Makefile.f77H A D17-Aug-2017312 1511

Makefile.gfortranH A D05-Feb-2013326 1511

Makefile.ifortH A D03-May-2014301 1410

Makefile.mpiH A D17-Aug-2017314 1511

Makefile.mpi_r8H A D05-Feb-2013436 1814

Makefile.pgiH A D05-Feb-2013289 1410

Makefile.staticH A D17-Aug-2017306 1410

READMEH A D21-Aug-20171.3 KiB3625

aver.fH A D05-Jan-201437.2 KiB1,1471,056

cpu_cray.fH A D28-Aug-1997128 76

cpu_dummy.fH A D12-Dec-1996219 114

cpu_intel.fH A D17-Aug-2009129 76

cpu_linux.fH A D21-Aug-1997130 76

cpu_mpi.fH A D12-Feb-1999240 106

cpu_pgi.fH A D18-Feb-2000251 105

dimpar.hH A D17-Aug-20173 KiB7068

forces.fH A D24-Aug-201668.7 KiB2,2041,539

getcpu.cH A D08-Aug-2001119 75

getcpucr.cH A D12-Jun-1998215 138

input.fH A D17-Aug-201742 KiB1,4101,111

main.fH A D17-Aug-201733.5 KiB957600

md.inH A D17-Aug-2017706 5046

md.in_eeH A D17-Aug-2017737 5147

md.input_piH A D20-Nov-2007614 4743

mdee.fH A D12-Jan-201635.6 KiB1,2301,049

mdstep.fH A D17-Aug-201745.9 KiB1,284864

mpi.fH A D04-Jan-201521.1 KiB808638

mpi_double.fH A D05-Jan-201421.3 KiB808637

mpi_r4.fH A D05-Jan-201421.1 KiB808639

mpi_safe.fH A D05-Jan-201423.3 KiB859680

pimd.fH A D12-Jan-201337.4 KiB1,170888

prcm.hH A D17-Aug-201711.6 KiB256251

restart.fH A D05-Jan-201423.2 KiB703548

scalar.fH A D05-Jan-20144.7 KiB189137

service.fH A D17-Aug-201732.1 KiB1,139874

setup.fH A D06-Feb-201540.5 KiB1,3851,138

util.fH A D17-Aug-200912.6 KiB536463

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