[gmx-users] How to use/obtain TIP4P-D water model?
andrew.guy at burnet.edu.au
Tue Sep 13 04:16:06 CEST 2016
I am trying to follow the approach used by Henriques and Skepö (2016) to
model a short disordered protein region (
In their paper, they use GROMACS with a new water model, TIP4P-D. I am
unsure how to go about adding and using this water model in GROMACS.
I suspect I have to add a new water model in my gromacs/share/top folder,
or perhaps in the relevant subfolder for the force field I am using.
However, I only have the parameters for TIP4P-D that are listed in the
primary reference - http://pubs.acs.org/doi/suppl/10.1021/jp508971m - and
don't know how to translate these to a format suitable for GROMACS. I have
also tried reading through the GROMACS manual, but couldn't seem to find
(p.s. I am using GROMACS 2016)
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