[gmx-users] off-diagonal of the tensor for pressure coupling should be zero??
sunnytov at hotmail.com
Mon Jun 19 23:55:41 CEST 2006
Dear Gromacs people
I am trying to run NPT simulation on a bilayer and want to know right setup
to use anisotropic pressure coupling.
I have seen two different cases of reference pressure.
Some people use 1 atm for off-diagonals (xy, yz, zx directions) but other
use 0 atm.
>From Erik's answer, I could see that if the system is not allowed to deform
to triclinic from rectangular shape, then the last three reference
pressures should be zero.
Before I saw his answer, I already ran MD simulation with 1 atm for the
off-diagonal of the pressure tensor. I have not seen any particular problem
with this setup.
Can anyone tell me what problem might have been caused becuase of the
pressuring coupling to the off-diagonal directions?
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