[gmx-users] how to build topology

[Dr. Vitaly Chaban]

I believe only writing the ITP file(s) by hand.


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Wed, Oct 15, 2014 at 5:49 PM, Victor Rosas Garcia
<rosas.victor at gmail.com> wrote:
> Hello everybody,
>
> I want to build a topology for a lipid to use the parameters reported
> by Jämbeck and Lyubartsev
>
> Jämbeck, Joakim P. M., y Alexander P. Lyubartsev. «Derivation and
> Systematic Validation of a Refined All-Atom Force Field for
> Phosphatidylcholine Lipids». J. Phys. Chem. B 116, n.o 10 (2012):
> 3164-79. doi:10.1021/jp212503e.
>
> but the modified forcefield provided by the authors is not included by
> default in Gromacs (I am still using version 4.5.4).
>
> How could I build a topology that uses this modified forcefield?  I
> have tried acpype, but it uses atomtypes different from the ones I
> want.
>
> Best regards
>
> Victor
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