[gmx-users] about tip3p water model

[Justin A. Lemkul]

Quoting Rui Li <moonfine at mail.sdu.edu.cn>:

> Dear all,
> Can I use TIP3P model with Gromacs force field?

First, it has been stated many times over that ffgmx is deprecated and is
questionable at best for use in new production simulations.  There was a
discussion across the list about this not too long ago.

To specifically answer your question, no.  I believe the Gromos force fields
were derived using the SPC model for water, and it is best to remain
consistent.

>
> Moreover£¬why there isn't tip3p.gro in top file?

Use spc.gro, as it contains a three-point model of water with the same atom
naming as TIP3P (also something that has already been asked across the list -
check the archives).

-Justin

>
> Thank you in advance!
>
>
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========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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