Hie all,
I am currently involved in doing a lipid-peptide
simulation under NPAT conditions. The way I have
applied NPAT condition is as follows:
ref_p = 0 1
compressibility = 0.0 4.5e-5
Although while performing analysis it shows that the x
and y dimensions are
Am Mittwoch, 20. Juni 2007 schrieb priyanka srivastava:
I am currently involved in doing a lipid-peptide
simulation under NPAT conditions. The way I have
applied NPAT condition is as follows:
ref_p = 0 1
compressibility = 0.0 4.5e-5
with semiisotropic?
Hie,
Many thanks for your reply.
Yes I have used semi-isotropic coupling.
Another doubt is why only a value of 4.5e-5?
I have used PME and have mentioned rcoulomb in the
.mdp file too, which as is pointed out by you, has no
meaning!! But does this mean that my mdp file is
wrong? Because if PME
priyanka srivastava wrote:
I have used PME and have mentioned rcoulomb in the
.mdp file too, which as is pointed out by you, has no
meaning!! But does this mean that my mdp file is
wrong? Because if PME does not use rcoulomb it shud
simply ignore the value.
As you'd see by reading sections
priyanka srivastava wrote:
Hie,
Many thanks for your reply.
Yes I have used semi-isotropic coupling.
Another doubt is why only a value of 4.5e-5?
I have used PME and have mentioned rcoulomb in the
.mdp file too, which as is pointed out by you, has no
meaning!! But does this mean that my mdp
Am Mittwoch, 20. Juni 2007 schrieb Mark Abraham:
As you'd see by reading sections 4.9 and 7.3.9 of the manual, Martin's
statement isn't right. The grid dimensions are controlled by the two
parameters he mentioned, but there are plenty of other parameters that
influence PME.
Oh, I didn't
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