Hi John,
For a small molecule in liquid you should probably consider using
Antechamber and the GAFF force field. See tutorial B4 on the AMBER website
for an example: http://www.ambermd.org/tutorials/basic/tutorial4/index.htm
All the best
Ross
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
John Bennett
Sent: Monday, June 30, 2008 2:06 PM
To: amber.scripps.edu
Subject: AMBER: missing torsion parameters
Dear All,
I want to perform MD simulations for a Butyl anine in liquid phase. But
there are some missing united atom torsion parameters that I couldn’t find.
These parameters listed below :
C2- C2- C2- N ( anine nitrogen)
C2- C2- N ( anine nitrogen) – H ( anine hydrogen)
Could you help me to know these parameters or / and suggest a referance
study that includes these missing torsion parameters ?
Thanks in advance for your help !
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Jul 02 2008 - 06:07:29 PDT
