Hello Amber Groups
I am making my own frcmod file.
I tried to follow the tutorial case.
-----------
MASS
OA 16.00 0.465 same as gaff os and parm99
BOND
CA-OA 372.40 1.373 same as gaff ca-os
CA- O 648.00 1.214 same as gaff c -o
ANGLE
CA-CA-OA 69.800 119.200 same as gaff ca-ca-os
CA-CA-O 70.900 123.430 same as gaff ca-ca-o
CA-C -O 68.700 123.440 same as ca-c -o in gaff
CA-C -O2 68.700 123.440 same as ca-c -o in gaff
CA-OA-CA 63.600 118.960 same as GAFF ca-os-ca
CA-C -N 69.400 112.03 same as GAFF ca-c -n
DIHE
IMPROPER
NONBON
OA 1.6837 0.1700 OPLS ether e.g. same as gaff os
------------------------------------------------
Can somesone explain to me what is the meaning of the second
number on mass card, for the example of the above: the number of 0.465?
MASS
OA 16.00 0.465 same as gaff os and parm99
Thanks for your help!
Jim
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Received on Thu Apr 29 2010 - 15:00:04 PDT
