[gmx-users] OPLS force field issue
Mary.Less at gmx.de
Thu Apr 30 12:45:11 CEST 2015
Dear gmx users,
I also try to use the OPLS force field for my simulations. After defining
opls_110 (type C2)
opls_071 (type C2)
I would like to add the suitable bondtypes, angletypes and so on. But where
do I get those parameters for the angles and k?
I thought, that the values have to be in the ffbonded.itp.
If I am interested in opls_182 for example, which has the bond type CT (I
got this information from the atomtypes.atp) I found several informations
about CT in the ffbonded:
[ bondtypes ]
; i j func b0 kb
CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
[ angletypes ]
; i j k func th0 cth
CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
But there are no parameters listet for C2.
I know that I could also "ignore" the parameters and include the oplsaa.ff
in my topology file but is there also a way to get those parameters directly?
I suppose there is a way, as I found various posts including this
parameters as for example in this post.
(".....> C2 C3 1 0.16020 292880.0 ;..... )"
Many thanks in advance!
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