Hello,
I was looking at amber12/dat/leap/parm dir for opls.info and opls_parm.dat
I am confused about the vdw parameters? In the original OPLS file (opls.info)
for example
C3 has following
sigma epsilon
3.905 0.175
But same thing when put in amber (opls_parm.dat)
sigma epsilon
2.00 0.15
same for all other atom types.
I thought in the opls_parm.dat it is 2^(1/6)*sigma/2. But it is not. Any
idea what exactly is the scaling used? Also in AMBER one uses
Lorentz-Bertelot combination in contrast to geometric combination in OPLS.
How do we take into that while using OPLS in AMBER?
Any suggestion welcome.
Thanks
Prabal
--
Prabal K Maiti Email:maiti.physics.iisc.ernet.in
Deparment of Physics prabalmaiti.gmail.com
Indian Institute of Science Tel:091-80-2293-2865/2360-7301 (O)
Bangalore, 560012 :091-80-2351-7862 (H)
India
http://www.physics.iisc.ernet.in/~maiti Fax:091-80-2360-2602/0228
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Received on Tue Feb 05 2013 - 12:30:02 PST
