[AMBER] 10 ns explicit water NPT

From: Wang Chern Hoe (Dr) <"Wang>
Date: Fri, 2 Aug 2013 17:22:23 +0800

Hi,

I did a 10 ns explicit water (octagonal box) PME NPT simulation after a 20 ps PME NVE equilibration. I noticed the water molecules expanding beyond the initial octagonal box, and remaining as spherical droplet of water with the protein molecule in the centre. The volume remains more or less constant. Is this normal ?


CONFIDENTIALITY:This email is intended solely for the person(s) named and may be confidential and/or privileged.If you are not the intended recipient,please delete it,notify us and do not copy,use,or disclose its content.

Towards A Sustainable Earth:Print Only When Necessary.Thank you.

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 02 2013 - 02:30:02 PDT
Custom Search