Dear AMBER users,
My question deals with the problem of setting a cut-off for
electrostatic interactions in a non periodic
simulation. In my case, I am looking to a protein partially solvated
with a water cap.
When I run the simulation, eedmeth is set to 4 automatically which means
that there is a hard cutoff used
for electrostatic interactions. In the AMBER manual, it is said that for
non-periodic simulations, eedmeth=4 or 5
is intended. Does it mean that it is not possible to truncate Coulombic
interactions with for exemple a cubic spline
when running non-periodic simulations ? What would be the reason for not
doing so ?
Thank you in advance for your answers,
Fabien
--
__________________________________________________________________
Fabien Cailliez Tel : 01 58 41 51 63
Laboratoire de Biochimie Théorique e-mail : cailliez.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Mon Oct 03 2005 - 17:53:00 PDT
