[gmx-users] pdb2gmx -ff oplsaa -water tip4p / cut-offs for oplsa

[Anton Feenstra]

David van der Spoel wrote:
>>but the original JACS paper (1996,118,11228) talks about cutoffs of 15A 
>>for amides!? so if we are using PME, would rlist=rcoulomb=0.9 (no 
>>switching), rvdw=1.4 (cut-off) and nslist=5 be resonable with oplsa?
> 
> Yes, I use that routinely.

And if I'd not want to use PME (e.g., for testing & benchmarking), is
OPLS then normally used with simple cut-off or with a reaction field?


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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