[gmx-users] negative pressures!
Mungikar, Amol Arvind (UMR-Student)
mungikar at umr.edu
Thu Feb 19 16:45:01 CET 2004
I posted a similar message few days back, and since then I am trying to find out where the bug is! I ran NVT md simulations for water, peptide-water. And everytime for this NVT ensemble run, I am getting pressures +/- 1000 bars. Dr.Spoel mentioned that this might be because of a 'air bubble' in the system, or based on previous discussions in this forum it maybe due to the high (wrong) densities. I checked the density value (1 gm/cm3) for water box several times. I checked all the RDFs but i couldnt locate anything wrong here. I am sure that I am missing out something, but sadly i dont know what. Kindly help me out in this matter.Thank you very much in advance.
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