AMBER Archive (2007)

Subject: AMBER: Including crystal water when using united-atom forcefield leaprc.ff03ua

From: Yang, Lee-Wei (lwy1_at_pitt.edu)
Date: Thu Oct 25 2007 - 09:46:00 CDT

Dear all,

I may miss something very basic here. Is there a water model for united-atom force field such as leaprc.ff03ua?
 'HOH' or 'WAT' in the PDB file can not be read in by leap when 'source leaprc.ff03ua'.
I wonder how people include the crystal waters when using united atom force field in AMBER?
(I have to use united atom force field for the deoxy-state of my molecule as suggested in
............./amber/amber9_patch34/dat/contrib/heme/0README)

Regards,

Lee
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu