Dear Amber users,
I'm trying to run Constant-pressure
constant-temperature MD simulations of DMSO ( Dimethyl Sulfoxide )-H2
O mixture at ambient conditions to evaluate structural and
dynamical properties.
MD simulations will be carried out
within
the NPT ensemble at T ) 303 K and p ) 1 atm
. I want to solve the
equations
of motion using the Velocity-Verlet algorithm with
the
time step of 1fs.
Could you give me some urgent suggestions and
tips for using Velocity-Verlet algorithm ? And I'm using Amber 10 v. and I would like to use OPLS/AA force field for the simulations of biomolecular systems . But I'm not sure if OPLS parameters are available and OPLS or OPLS/AA are used in Amber 10 v. .
So ,
Could you give me some information about this issue ?
Sincerely,
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Received on Sun Jun 15 2008 - 06:07:32 PDT
