| 3:44:05 PM PST - Wed, Nov 20th 2013 |
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Hi,
I'm running QMMM calculations using nwchem and having a problem with the error when trying to run QMMM dynamics:
Deviation too large for solvent 598 *:: 598
I'm wondering what the number above implies. It doesn't seem to be a residue no. of water that is having a problem to me. I examined the structure and found nothing weird to this residue number. Indeed, no too close contacts between water molecules themselves or water molecule and protein residues were spotted. I have searched and followed a couple of suggestions to cope with this problem from other threads but it doesn't seem to completely rid of the problem. Running constant energy as suggested by Marat in http://nwchemgit.github.io/Special_AWCforum/st/id300/%22Deviation_too_large_for_so... doesn't help in my case. Increasing the dimension box as recommended by TBS in http://nwchemgit.github.io/Special_AWCforum/st/id772/%220%3A_Deviation_too_large_f... does help sometimes. However, increasing the box dimension might makes the box not rectangular any more when using periodic boundary condition. I'm wondering and concerned whether this effect is going to cause any differences in result.
I can send you some output if it would be helpful.
Best,
Tee
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