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
