Dear Amber users,
I run MD simulations of a protein in explicit solvent (ntt=3, NPT) the same
as tutorial #1 section 5 & 6.
There is nothing mentioned about the value of (ig) in these sections, but it
is mentioned as a necessary value (ig=-1 or random value) to be set for
ntt=2 or 3 in the users' manual.
Does it make significant differences in the final results if default
(71277) is set instead of random values (ig=-1)?
Is it necessary to set *ig* to random values during all the MD simulation
steps whenever ntt=3 is used?
Any comments would be helpful,
Regards,
M. Reza
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Received on Sat Sep 11 2010 - 15:00:03 PDT
