AMBER Archive (2008)

Subject: RE: AMBER: missing torsion parameters

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jun 30 2008 - 17:46:45 CDT

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_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
John Bennett
Sent: Monday, June 30, 2008 2:06 PM
To: amber_at_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 !

 

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