[gmx-users] cutoff for implicit solvent in gromacs4.5

Per Larsson per.larsson at sbc.su.se
Mon Aug 9 09:37:10 CEST 2010


for implicit solvent, people generally use longer cut-offs, as you noted.

There can be many reasons for your seg. fault, however.
Did you do energy minimization before starting md? 
Please also test the same system with using a cut-off to see if that works.


8 aug 2010 kl. 22.36 skrev BIN ZHANG:

> But the problem is with this set up, I will always get a "Segmentation fault" with gromacs VERSION 4.5-beta2.
> Is this supposed to be a bug or for this version, I can only use a large cutoff?

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