AMBER Archive (2008)

Subject: RE: AMBER: Water Topology

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Mar 19 2008 - 23:49:43 CDT

Dear Ivelin,

> It seems that the topology file for water molecules, water.in, is
> missing from both the Amber9 distribution, as well as the
> online archive
> of the force field parameter files. I am wondering how the
> water.in file
> (or an equivalent topology file) may be obtained.

Where did you see a reference to water.in?

I was not aware there should be such a file. The water models and other
solvent models are all loaded into leap via frcmod files that source the
file $AMBERHOME/dat/leap/lib/solvents.lib

This defines the following models:
 "CHCL3BOX"
 "DC4"
 "MEOHBOX"
 "NMABOX"
 "PL3"
 "POL3BOX"
 "SPC"
 "SPCBOX"
 "SPCFWBOX"
 "SPF"
 "T4E"
 "TIP3PBOX"
 "TIP4PBOX"
 "TIP4PEWBOX"
 "TP3"
 "TP4"
 "TP5"

All the best
Ross

/\
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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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