Increasing the cutoff value 8 to 10 will increase the number of atom pairs
for each atom. It will lead to additional calculations (of non-bonded
energies) for each atom with the atoms within increases (8 to 10) distance
from that atom. Therefore it will decrease the speed of overall simulation.
Read PME section in amber manual or in some book for better understating of
this value.
Sincerely
..Mish
On Fri, May 4, 2012 at 7:16 AM, pooja chahal <chahal.pooja.rs.gmail.com>wrote:
> Dear sir/ma'am,
> I have a query regarding the cut-off value for non-bonded interactions in
> MD simulation. I wanted to know what will be the effect on the speed of
> simulation with the increase in cut-off value. If I increse cut-off value
> from 8 to 10 then what will be the change in speed of run?
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Received on Thu May 03 2012 - 23:00:04 PDT
