Dear Francois
Thanks for your reply.
Does R.E.D. III.x need a GAMESS installation which the perl script will
somehow locate?
>From R.E.D. III.x, we obtain a Tripos mol2 file that we can directly then
load into leap and get the .lib and .frcmod files we want?
After loading the mol2 file into leap, do we need to run some kind of
script to change atomnames etc?
Regards
George
> 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27
Athens
Greece
Office: +302106597568
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 04 2013 - 04:30:02 PDT
