[gmx-users] Problem in Invaccum MD

anwar at cdfd.org.in anwar at cdfd.org.in
Thu Jul 8 06:56:22 CEST 2004

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 

The emtol was set at 100.

Can any one tell me where the problem is?


Mohd Anwaruddin, M.Sc.
C/o DR.H.A.Nagarajaram,
Lab of Computational Biology and Bioinformatics
Hyderabad-500 076, INDIA.
Tel : +91-40-27151344 ext 1207,1208.
anwar_m1 at rediffmail.com


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