[gmx-users] Multiple torsional parameters
ygmu at theochem.uni-frankfurt.de
Wed Aug 20 08:36:01 CEST 2003
One way is that you can specify one of the torsional in the topological
file, or in the the building unit (residue files), such as
[ impropers ]
N CA -C H improper_X_X_N_H_
then you can define yourself what the improper_X_X_N_H_ can be.A
Dr. Yuguang Mu
Institute for Physical and Theoretical Chemistry
J.W. Goethe University Frankfurt am Main
Marie Curie Str. 11
60439 Frankfurt/Main, Germany
On Tue, 19 Aug 2003, Pedro Alexandre Lapido Loureiro wrote:
> I am implementing the lipid force field of Smondyrev & Berkowitz (J Comp Chem
> 20, 531 - 1999).
> The problem is they use two expressions for one dihedral, such as:
> LC2 LC2O 1 0.0 5.8576 3
> LC2 LC2O 1 180.0 4.184 1
> I have built my .top file in this way.
> When I run grompp, there is a warning saying the former parameters will be
> overridden and the latter will be used.
> How can I solve this?
> (Sorry if a matter like this has been already discussed in the list...)
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
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