[gmx-users] Re: gmx-users digest, Vol 1 #1190 - NVE problems (Anton)

[Anton Feenstra]

istvan at kolossvary.hu wrote:

> Anton,
> Your drift with SPC box sounds pretty good to me, mine current drift is 
> several kJ/mol/ps. Was that single or double precision? I'll try to run 
> it in double precision.

After mail problems, I'm not sure if I answered you already...

It was in double, using shifted potentials (eliminates cut-off noise) and an
order of 8 for lincs constraints. Details in J Comput Chem 20, 786-798, 1999.
Note that this particular setup may not give 'correct' results, due to the
shifted potentials. It was optimized for minimal energy drift only, to
measure the effect of integration timestep accurately.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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