On 12/10/2011 3:48 AM, Yun Shi wrote:
Hi Mark,
I am not quite sure. While the "details" are different, I guess it is
still valid to compare some statistical properties, right? For
example, I should still be able to compare the average COM distance of
these two ligands over long trajectories,
Hi Mark,
I am not quite sure. While the "details" are different, I guess it is still
valid to compare some statistical properties, right? For example, I should
still be able to compare the average COM distance of these two ligands over
long trajectories, and make the conclusion that one is better
Hi Yun,
For comparison, the conditions have to be equal. That does not include
possible hardware issues. So you should be fine.
Cheers,
Tsjerk
On Oct 11, 2011 4:41 AM, "Yun Shi" wrote:
Hi Justin,
I guess you are right, that some processors on that cluster appear to be
much slower than others
On 11/10/2011 1:40 PM, Yun Shi wrote:
Hi Justin,
I guess you are right, that some processors on that cluster appear to
be much slower than others.
More likely is that the mapping of processes to processors is faulty, as
Justin said.
But I am still wondering that, would the difference in
Hi Justin,
I guess you are right, that some processors on that cluster appear to be
much slower than others.
But I am still wondering that, would the difference in initial maximum inter
charge-group distances (0.451 nm vs 0.450 nm) and minimum initial size of DD
gird (0.620nm vs 0.618nm) make the
Yun Shi wrote:
And another difference I noticed from .log files are:
..
Initial maximum inter charge-group distances:
two-body bonded interactions: 0.451 nm, LJ-14, atoms 3586 4808
multi-body bonded interactions: 0.451 nm, Proper Dih., atoms 3586 4808
Minimum cell size due to
And another difference I noticed from .log files are:
..
Initial maximum inter charge-group distances:
two-body bonded interactions: 0.451 nm, LJ-14, atoms 3586 4808
multi-body bonded interactions: 0.451 nm, Proper Dih., atoms 3586 4808
Minimum cell size due to bonded interactions
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