[MMTK] Adding/modifying forcefields
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
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