Hello
I am trying to do a force field for a non standard residue. I computed
new charges, create new atoms type ect ... Now I would like to fit
dihedral potential on my QM calculations. Then I tried to fit with a
sum of AMBER dihedral potentiel function like :
Etors = Vn / N * [1 + cos( n * phi - gamma ) ]
My problem comes with n. If I choose n=1 or 3, when phi moves from 0 to
180° Etors remains equal at Vn . If I choose n=2 or 4 it works
correctly. I tried to change hybridation of carbon but this do nothing.
I tried also with CT type for carbon and this do nothing.
I did tests on ethene and I join the results on the zip file. There is
frcmod topology tleap procedure and results.
I use AMBER 9.
Thanks
Germain
--
Germain Vallverdu
Laboratoire de Chimie Physique
Université Paris Sud 11
germain.vallverdu.lcp.u-psud.fr
01 69 15 30 38 / 06 88 59 08 87
Chacun de nous a son étoile. Suivons la en nous félicitant de la
voir chaque jour un peu plus loin ! (V. Grignard)
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Received on Wed Jun 25 2008 - 06:07:45 PDT
