| 6:49:20 PM PDT - Thu, Oct 24th 2013 |
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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.
I have a similar problem. My job could run for a certain no. of cycles and then aborted. Your suggestion means we need to start the calculation form the beginning by recreate a new restart file? Does this 'envelope' keyword work only along with 'solvate' keyword? Can I use it with a structure which already has solvent?
For editing the restart file, how much should we increase the dimension box?
I have seen similar problem for NEB calculation in this thread http://nwchemgit.github.io/Special_AWCforum/st/id300/%22Deviation_too_large_for_so... and Marat suggested to run constant energy MD for few steps. I've tried but also got the same error. I also examined the structure and haven't seen any overlapping or bad contacts between solvent and the solute.
Best,
Tee
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