Molecular Dynamics Program written in C. Based on Molecular Physics 87 (5), 1117-1157.
###Installation
make
###How to use
MDminimun --nums 1000 ALADv.crd ALADv.top ALADv.out ALADv.trj
###Options
[--nve] set ensemble NVE (default nvt)
[--log ] set log file name (default mdlog)
[--vMode] set restart mode ON (default OFF)
[--nums ] set number of total calculation step (default 10000)
[--temp ]set temperature at K (default 300K)
[--tau ] set tau parametr of Nose-Hoover chain at ps (default 0.01ps)
[--int ] set output frequency (default 100)
[--rst ] set restart coordinate file name (default rstcrd)
[--rstvel ] set restart velocity file name (default rstvel)
[--dt ] set time step width at ps (default 0.001ps)
[-h] help show the help message