AMBER Archive (2001)

Subject: (no subject)

From: Michal Otyepka (otyepka_at_aix.upol.cz)
Date: Mon Apr 02 2001 - 04:33:38 CDT

Dear AMBER users,

I am studying WAT-residue interactions. I wonder if it is possible to
write out names of WAT which were in contact (within defined cutoff) with
RESIDUE XY along trajectory. I noticed that CARNAL CUTRES keyword could be
appropriate but it writes out all atoms and i want only waters. Ptraj
CLOSESTWATERS command could be useful but i want only water in defined
cutoff. Does anybody have any other suggestion?

Thank you in advance, Michal Otyepka

      
*---------------------------------------------[*]-*
| Department of Inorganic and Physical Chemistry |
| Palacky University |
| tr. Svobody 26, 771 46 Olomouc, Czech Republic |
| |
|ph. +420 68 5222451 (+396) fax +420 68 522 5737|
| fax +420 68 563 4420|
|http://aix.upol.cz/~otyepka |
|http://www.upol.cz/kafch |
*-------------------------------------------------*