[gmx-users] spc.itp for the amber force field

Rebeca García Fandiño regafan at hotmail.com
Wed Jun 3 16:43:09 CEST 2009


I am trying to simulate a system using the parameters for ions developed by Joung et al. and implemented in Amber (frcmod.ionsjc_spce).

I have the topology and the crd file. Now, I want to obtain the topology for Gromacs using amb2gmx.pl, so I must change the default parameters (for tip3p) included in amb2gmx.pl.

I have seen that in the .tar file ffamber_v4.0 there is no a corresponding itp file for spc model of water in amber, so what parameters should I include for the section of bondtypes, angletypes, atoms, bonds, angles, settles,...? Those corresponding to the SCP in Gromacs directly? 

Thank you very much for your help.

Best wishes,


Rebeca Garcia 

Academic Visitor

Oxford University

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