[gmx-users] Re: gmx-users Digest, Vol 69, Issue 129
Vitaly V. Chaban
vvchaban at gmail.com
Mon Jan 25 21:51:15 CET 2010
> This updating is very infrequent. Usually one sees a value of 5-10 here
> (usually 5 for Gromos96). If your neighborlist is updated infrequently, you can
> have problems (poor energy conservation and perhaps incorrect calculation of
> interactions). Perhaps this is why your short timestep (0.025 fs) leads to
> stability - the neighborlist gets updated every 12.5 fs instead of every 50 fs.
> Usually the neighborlist should be updated every 10-20 fs.
This is an interesting idea. I will certainly test it!
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