[gmx-users] rvdw parameters
Shrivastava, Indira (NCI)
shrivasi at mail.nih.gov
Tue Aug 13 19:55:32 CEST 2002
Hi All,
I have two simulations of a protein in different slabs:
one is in an octane slab and other is in a POPE bilayer.
The electrostatic calculations in both the simulations were done by
the CUTOFF method, with rcoulomb of 1.8.
But for the octane slab,I used rvdw of 1.0 and for the POPE bilayer, rvdw
was 1.4
Can I compare the protein structural characteristcs of these
two simulations? Or would it not be right?
Also, does anyone know what are the 'ideal' parameters for rcoulomb and rvdw
for simulations where electrostatics is computed using the PME method?
thanks,
best wishes
Indira
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Indira Shrivastava
LECB,NCI
Building 12B, Room B109
MSC 5677
MD 20892 5677
Ph: 301-496-2394
Fax: 301-402-4724
e-mail: shrivasi at mail.nih.gov
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