[MMTK] Adding/modifying forcefields

Rocco Moretti roccomoretti at hotpop.com
Mon Dec 20 15:44:45 CET 2004


Due to my mistake, this exchange was accidentally taken off-list:

............................

On 18.12.2004, at 04:40, Rocco Moretti wrote:

 > konrad.hinsen at laposte.net wrote:
 >
 >> On Dec 17, 2004, at 16:49, david.evans at ulsop.ac.uk wrote:
 >>
 >>> Thanks for the reply. I was hoping that I could use the existing
 >>> Amber94 classes, and just change the input parameter files, i.e. use
 >>> something instead of 'amber_parm94'. The functional form of Amber99
 >>> and gaff is identical to Amber94, I believe, so I thought it  would
 >>> just be a question of ensuring the correct data was read in.
 >>
 >> It is, but it is a bit more work than you suspect, which is why I
 >> didn't do it already.
 >
 > Just to make it explicit, if someone else was to take on the Herculean
 > task and donate their work, would you be willing to include the new
 > parameter set in the official MMTK distribution?

Yes, certainly! I happily accept any contribution that doesn't risk 
breaking anything.

Konrad.
-- 



More information about the mmtk mailing list