Discussion:
[gmx-users] TIP3P water
Alex
2018-11-29 23:44:24 UTC
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Hi all,

We normally use TIP4P water for our work, but need to test TIP3P.
Everything is scripted, so I did minimal changes that hopefully follow
http://www.gromacs.org/Documentation/How-tos/TIP3P_coordinate_file

In the topology, we are including tip3p.itp
In the run script, we are solvating with -cs spc216.gro

pdb2gmx is not used at any point, i.e. we already have a topology for the
vacuum portion of the system and the only thing that's being added is
water + ions.

Is this sufficient?

Thank you,

Alex
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Justin Lemkul
2018-11-30 19:29:18 UTC
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Post by Alex
Hi all,
We normally use TIP4P water for our work, but need to test TIP3P.
Everything is scripted, so I did minimal changes that hopefully follow
http://www.gromacs.org/Documentation/How-tos/TIP3P_coordinate_file
In the topology, we are including tip3p.itp
In the run script, we are solvating with -cs spc216.gro
pdb2gmx is not used at any point, i.e. we already have a topology for the
vacuum portion of the system and the only thing that's being added is
water + ions.
Is this sufficient?
Yes.

-Justin
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Justin A. Lemkul, Ph.D.
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