[gmx-users] triclinic box too skewed

[Anton Feenstra]

B. Nick wrote:
> Dear all,
> 
> I want to run a simulation on a polyamide 
> crystal structure to test some force field
> parameter changes. The crystal unit cell 
> angles are alpha=48.5, beta=77, and gamma=63.5.
> If I try to start any simulation with this
> triclinic system I always get the error: 
> Triclinic box is too skewed.
> Does anybody know a way to solve this problem?

Is that grompp that complains, or mdrun? If you are
familiar with C programming, you could simply look for
the error message in the source, and see which check is
made on the box properties. For grompp at least that
would be trivial to change if necessary.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|