VMD-L Mailing List

From: Darre Castell, Leonardo (leonardo.darre_castell_at_kcl.ac.uk)
Date: Sat Jun 29 2013 - 08:01:38 CDT

Ok, thanks for your answer.
________________________________________
From: JC Gumbart [gumbart_at_ks.uiuc.edu]
Sent: 29 June 2013 13:55
To: Darre Castell, Leonardo
Cc: vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l: ureybradley and impropers in ffTK

I'd like to know too! If you write some code for these functions, let us know.

In all seriousness, it just hasn't been a priority, as they aren't nearly as important or prevalent as the other terms in the force field.

On Jun 28, 2013, at 11:52 AM, Darre Castell, Leonardo wrote:

Hi, this is probably a naive question, but I'd like to know how to parametrize Urey-Bradley and Improper Torsions using ffTK tool?

Thanks a lot in advance.
Leonardo