[gmx-users] Multiple torsional parameters

[Yuguang Mu]

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
Tel: +49-(0)69-798-29711

On Tue, 19 Aug 2003, Pedro Alexandre Lapido Loureiro wrote:

> Hi,
>
> 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...)
>
> Cheers,
> Pedro.
>
> --
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> UFRJ
> Brasil
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