[AMBER] Dihedral parameters for TFE with GAFF

From: Stephane Abel <Stephane.Abel.cea.fr>
Date: Fri, 21 Jan 2011 15:51:04 +0100

Dear AMBER users,

I am trying to build the trifluoroethanol parameters from GAFF force
field for MD with GROMACS code. For this purpose the parameters in the
GAFF.dat file given in the ambertools package (v. 1.4). I have defined
the TFE atome types as follows :

[ TFE]
 [ atoms ]
    C1 C3 0.64900 1 <---- C3 is as a Sp3 C
(correct ?)
    C2 C3 0.09760 2
    O1 OH -0.57850 3
    F11 F -0.23790 4
    F12 F -0.23790 5
    F13 F -0.23790 6
    H21 HC 0.06200 7
    H22 HC 0.06200 8
    H3 HO 0.42150 9
[ bonds ]
    C1 C2
    C1 F11
    C1 F12
    C1 F13
    C2 O1
    C2 H21
    C2 H22
    O1 H3

I can define all the bond and angle parameters. But for dihedral
parameters, the OH C3 C3 F quadruplet is not present in the
gaff.dat file.

Any advice is welcome


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Received on Fri Jan 21 2011 - 07:00:06 PST
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