[gmx-users] gmxcheck error!!! Again!!!!!!

[nanyu101]

Dear Dr.Anton Feenstra,
  Thanks for your prompt reply.I think my em is fine,too.BUt I have failed in md,why?Is my md.mdp file wrong?My mddp file is listed as follows.
title               =  Yo
cpp                 =  /lib/cpp
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002	; ps !
nsteps              = 100000	
nstcomm             =  1
nstxout             =  50
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
pbc                 =  xyz
ns_type             =  grid
coulombtype         =  cut-off
fourierspacing      = 0.12
optimize_fft        = yes
rlist               =  1.0
rcoulomb            =  1.8
rvdw                =  1.2
Tcoupl              =  berendsen
tc-grps		    =  DPPC	  SOL
tau_t               =  0.01	  0.01
ref_t               =  315	  315
Pcoupl              =  no                              
gen_vel             =  yes
gen_temp            =  315.0
gen_seed            =  173529
 

By the way, I have also tried to use PME and rlist = 0.9 rcoulomb = 0.9 and rvdw = 1.2. It gave the same result.


Best wishes,
Xianhui Wu
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