[gmx-users] RE: Help with simulation

[Anton Feenstra]

Jodi Fangman wrote:
> David thank you for your help, I am now using the OPLS forcefield but once 
> again I am receiving the error message : No moleculetype K+. Do you have any 
> other suggestions?

Check which atom and molecule types are actually defined in the forcefield.
Atom types should be in ffOPLSnb.itp, under the [atomtypes] heading and
the molecule types, at least for the Gromacs and Gromos ff's are in ions.itp
with a [moleculetype] for each molecule.


-- 
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)                               |
|_____________|_______________________________________________________|