[gmx-users] how to build topology

Victor Rosas Garcia rosas.victor at gmail.com
Wed Oct 15 17:49:46 CEST 2014

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

Best regards


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