[gmx-users] Shell MD

[yiran870804]

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
   
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111104/451f06ba/attachment.html>