Dear George,
> I was wondering if any user has constructed a lib/prep and a frcmod file
> for a methylated histidine to share with me.
>
> If no, what is the general procedure to make these files?
>
>> From the tutorial: http://ambermd.org/tutorials/advanced/tutorial1_adv/
> I understand that a RESP calculation must be made with R.E.D to get the
> partial charges.
>
> Then, I think some AmberTools must be used but I am not sure which.
See Figure 1 at
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#0
regards, Francois
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Received on Mon Jun 03 2013 - 07:00:04 PDT
