[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.
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