[gmx-users] VDW switched off in CHARMM tip3p model
mark.j.abraham at gmail.com
Tue Aug 13 22:46:37 CEST 2013
You could do that, but it's extra cost for no known benefit. See
On Tue, Aug 13, 2013 at 7:15 PM, Weilong Zhao <wz24 at zips.uakron.edu> wrote:
> 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
> gmx-users mailing list gmx-users at gromacs.org
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users