AMBER: How to get a periodic box of modified water molecules

From: Li Su <>
Date: Wed, 03 Jan 2007 12:25:11 -0500

 I am wondering if there is a way I can get a periodic box of water
molecules which do not have any constraints on its bonds or angles (just the
normal water molecule, not those models like tip3p, tip4p etc.)
 Plus, if it is possible, I am also wondering is there a way I can change
the mass of H to be bigger, so that I can use larger time steps when not
using cosntraints.
 Thank you very much!



Best Wishes,
Li Su

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Jan 07 2007 - 06:07:10 PST
Custom Search