[gmx-users] Problem in Invaccum MD

[David van der Spoel]

On Thu, 2004-07-08 at 06:56, anwar at cdfd.org.in wrote:
> Dear Gromacs users,
>   
> I am facing a problem with Invaccum MD. I was doing Invaccum MD of a protein 
> molecule. At the step of mdrun, it stopped after some hours and gave a 
> warning in the log file as given below. 
> 
> Step 519671 Warning: pressure scaling more than 1%, mu: 0.986492 0.986492 
> 0.986492 
turn off pressure scaling in vacuum md. 
> 
> The emtol was set at 100.
you are doing md, not em
> 
> Can any one tell me where the problem is?
> 
> Anwar
> 
> ----------------------
> Mohd Anwaruddin, M.Sc.
> C/o DR.H.A.Nagarajaram,
> Lab of Computational Biology and Bioinformatics
> CDFD,
> Nacharam,
> Hyderabad-500 076, INDIA.
> Tel : +91-40-27151344 ext 1207,1208.
> anwar_m1 at rediffmail.com
> -----------------------
> 
> 
> -
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 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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