[gmx-users] MDP

[David van der Spoel]

On Mon, 2002-11-04 at 11:01, kia balali wrote:
> Dear All,
> I am trying to run an MD simulation on a mixed lipid bilay...
> box of SPC. I have ran a steep EM on the system (which con...
> . The potential energy of the system is now 2.3 x 10e-7.
> >reading the literature that I should use PME and not Reaction field like 
> >older explicit bilayer simulations. I think my fourier spacing is ok. In 
> >addition, my total system charge is zero. I do however have a Na counterion 
> >present for a Phosphatidyl Glycerol headgroup!
> >
> >However, after 40 steps of MD I get the following error messages followed 
> >by a crash! I did get 1 warning from grompp {unkown left hand rlist in 
> >parameter file!)
ispcorr               = no
> >
> >; TEMPERATURE COUPLING
> >tcoupl                 = berendsen
> >tau_t                  = 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
> >ref_t                  = 300 300 300 300 300 300 300 300
> >tc_grps                = OLA OLB DPC OLC OLD DPG Na  SOL
> >
> >; PRESSURE COUPLING
> >pcoupl                 = berendsen
> >pcoupltype             = isotropic
> >tau_p                  = 0.1 0.1

change tau_p to 5.0


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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