Re: [AMBER] MD simulation with non natural amino acid, parameterized using the RED server

From: Hannes Loeffler <>
Date: Thu, 18 Aug 2016 10:19:35 +0100


I don't recall the frcmod format at the moment but wouldn't the
the -2 in following lines

CT-NT-P -O2 1 3.00000000e+00 180.0 -2.
CT-NT-P -OS 6 1.80000000e+01 180.0 2.

mean that another torsion for CT-NT-P -O2 would need to be read so that
CT-NT-P -OS is effectively ignored and the second line is interpreted
as being another term for the first on? The desc output seems to
suggest that at least.


AMBER mailing list
Received on Thu Aug 18 2016 - 02:30:04 PDT
Custom Search