[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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