[gmx-users] rerun problem

[Anton Feenstra]

Maira d'Alessandro wrote:
> As you can see the big problem is in the LJ(SR) rerun which is overestimated.
> Do you think that the other quantities are in sufficient agreement or there is
> some problem also in them?

Could the source of these differences be in the neigborlist search?
For rerun, this needs to be done every step and IIRC, there was a specific
check for that in the code of mdrun (when I wrote it initially). You could
check it easily by setting nstlist=1 in the .mdp for the rerun.


-- 
Groetjes,

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