[gmx-users] VDW switched off in CHARMM tip3p model

[Mark Abraham]

You could do that, but it's extra cost for no known benefit. See
http://dx.doi.org/10.1021/ct900549r

On Tue, Aug 13, 2013 at 7:15 PM, Weilong Zhao <wz24 at zips.uakron.edu> wrote:
> Hi,
>
> I noticed that for GROMACS versions of 4.5 of later, the force field for
> TIP3P water model in CHARMM27.ff package has a following line included:
>
>  The following atom types are NOT part of the CHARMM distribution
> ..
> .
> HWT3    1       1.008000        0.417   A       0.0     0.0     ; TIP3p H
>
> It seems that VDW interaction of the default hydrogen of water is switched
> off, which makes it not the correct TIP3P ff of CHARMM. However this
> hydrogen type HWT3, is used as default by gromacs as CHARMM water model.
>
> Even though the hydrogen without VDW is the original TIP3P water model, I
> wonder is there any problem to include it in CHARMM ff set? Really
> appreciate if anyone could share some opinion.
>
> --
> *Wei-Long Zhao*
> Graduate Student
> Sahai's Research Group* *
> Department of Polymer Science
> Goodyear Polymer Center RM 631
> University of Akron
> 170 University Ave.
> Akron, OH 44325
> Phone:330-972-3026
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