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

2013-08-15 Thread Mark Abraham
On Thu, Aug 15, 2013 at 12:04 AM, Christopher Neale wrote: > >From my inspection of the force field files included in gromacs-4.6.1, when > >you > use the charmm ff and the charmm tip3p (tips3p.itp) you get the hydrogen type > HT, > which does have LJ on the hydrogen atoms, whereas you only get

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

2013-08-14 Thread Christopher Neale
>From my inspection of the force field files included in gromacs-4.6.1, when you use the charmm ff and the charmm tip3p (tips3p.itp) you get the hydrogen type HT, which does have LJ on the hydrogen atoms, whereas you only get the hydrogen type HWT3 when you use the non-charmm tip3p (tip3p.itp).

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

2013-08-13 Thread 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 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 l

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

2013-08-13 Thread Weilong Zhao
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 .. . HWT31 1.0080000.417 A 0.0 0.0 ; TIP3p H It