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
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Fri Apr 18 2008 - 21:12:27 PDT
