[gmx-users] Anisotropic system with coulomb(PME) + Buckinghum

[Anton Feenstra]

hiroo_fukunaga at fujifilm.co.jp wrote:
> Hello gmx-users,
> 
[...]
> My .top file is as follows.
> [ defaults ]
> ; non-bond type  combination rule
> 2 1

Did you check if your 'non-bond type' (i.e. wheter you set eps/sigma,
or C6,C12) matches the parameters you set for the atom types?

[...]
> [ molecules ]
> ; Compound    #mols
> SIBKS        192
> OBKS         384

Is this the same order for the atoms in your coordinate file?

[...]
> As a result of mdrun, I got an error message.
> 
> step 0 Segmentation fault(core dumped)

Did grompp give any hints, warnings, errors?
You're doing MD, have you tried EM (integrator=steep)?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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