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 <w...@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 > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * 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-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * 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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
