Dear sir：
Thank you for reading my letter.
I have a few problems in Shell MD
.... . I do not know how to set the parameter in the*.mdp file of shell
md.So I hope to obtain your help.
And this is my own *.mdp file below
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 1000000
nstvout = 1000000
nstfout = 1000000
nstlog = 10
nstenergy = 10
nstxtcout = 10
xtc_precision = 10
xtc-grps =
energygrps = CR1
nstlist = 1
ns_type = grid
pbc = xyz
periodic_molecules = no
rlist = 2.0
Could you tell me which part of the parameter should be changed for Shell MD?
Your prompt attention to this letter would be highly appreciated.
Thanks a lot.
Liyan
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