Hello,
I'm trying to parametrize a dihedral in my small molecule. I find that when I incorporate my results into my .frcmod file, AMBER (tleap?) only reads the second term of the X -ca-cc-X dihedral (the phase=180 term). Has anyone had a similar problem? The full text of the .frcmod file is given below.
Thank you,
Scott Allen
remark goes here
MASS
BOND
ANGLE
DIHE
X -ca-cc-X 4 1.800 0.000 -1.000 from GA
X -ca-cc-X 4 3.500 180.000 2.000 from GA
cc-ss-cc-cd 1 1.100 180.000 2.000 same as X -c2-ss-X
cc-ss-cc-h4 1 1.100 180.000 2.000 same as X -c2-ss-X
cc-ss-cc-nd 1 1.100 180.000 2.000 same as X -c2-ss-X
cc-ss-cc-ca 1 1.100 180.000 2.000 same as X -c2-ss-X
IMPROPER
ca-nd-cc-ss 1.1 180.0 2.0 Using default value
cc-h4-cd-nd 1.1 180.0 2.0 Using default value
cd-h4-cc-ss 1.1 180.0 2.0 Using default value
ca-cc-ca-nb 1.1 180.0 2.0 Using default value
ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types)
ca-h4-ca-nb 1.1 180.0 2.0 Using default value
NONBON
--
Scott E. Allen, Ph.D.
Postdoctoral Associate
UNC Eshelman School of Pharmacy
Chapel Hill, NC
scottallenphd.gmail.com<mailto:scottallenphd.gmail.com>
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Received on Sun Jan 05 2014 - 17:00:03 PST
