[gmx-developers] Water innerloop

[Yang Ye]

Hi, Mark

This is from CHARMM22 paper (JPC, B, 1998, 102: 3586) page 3588

The water model used in all calculations is the TIP3P model (20) 
modified for the CHARMM force field.(5) The consistency of the protein 
and solvent interactions is based on the use of this water model; i.e., 
it forms part of the system description and other water models would be 
less appropriate.

Reference (5) is Reiher, W. E., III. Ph.D. Thesis, Harvard University, 
1985. I cannot got it.

And if you check CHARMM22, 27, HT in TIP3P does have LJ defined, which 
is different from original TIP3P.

Also check here. 
http://www.cs.sandia.gov/~sjplimp/lammps/doc/Section_howto.html#4_7 
<http://www.cs.sandia.gov/%7Esjplimp/lammps/doc/Section_howto.html#4_7>

So, two questions:
1. What's the impact of using original TIP3P water?
2. What can be done in GROMACS to accelerate CHARMM's TIP3P water?

Yang Ye

Mark Abraham wrote:
> Yang Ye wrote:
>> Hi,
>>
>> Is there any technique to accelerate computation for CHARMM TIP3P 
>> water of which H has LJ interactions?
>
> I didn't think TIP3P had LJ interactions. Am I wrong? CHARMM 
> forcefields are optimized for TIP3P solvent, but the papers imply it's 
> standard TIP3P...
>
> Mark
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-developers-request at gromacs.org.
>