| 1:51:20 AM PST - Tue, Nov 26th 2013 |
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how to solve this problem?
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Quote:Tps Mar 26th 10:43 pmMore often than not this is caused by a simulation box that is too tight. Try recreating the restart file with a larger envelope, or edit the restart file and increase the box dimensions.
Dear everyone,
I just want to know how to solve the problem of "Deviation too large for solvent" problem. If you can provide me some suggestions, I am very appreciated.
Based on my experience, it is a very common error in NWChem computation. The possible reason is if one solvent deviate too large and move out of the box, then it should change its coordinates according to periodic condition. Am I right?
In order to solve this problem Tps propose that we can edit the restart file and increase the box dimensions. So the question is how long we can increase? In my simulation, I change the box dimension from 8 angstrom to 8.3, but still error.
Thanks for your time.
Best,
Jingbo
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