Dear experts,
I have been trying to do NVT on a system (a single polyethylene chain in 110
hexane) in the past few days but still no success. For some reason
simulations are taking much longer than before. A run that used to complete
in a few hours is taking several weeks. I am wondering if there
Moeed wrote:
Hello Justin,
I just scanned through the manual and also looked into the list to learn
about the significance of reciprocal part to realize your statement. I
did not find much about the fact that how I can judge if fourierspacing
is the cause of the crash (I mean relevance betw
Hello Justin,
I just scanned through the manual and also looked into the list to learn
about the significance of reciprocal part to realize your statement. I did
not find much about the fact that how I can judge if fourierspacing is the
cause of the crash (I mean relevance between fourierspacing a
On 06/03/11, Moeed wrote:
> Hi everyone,
>
> My attempt to conduct a NPT failed although everything seemed to be going
> well. Topology is OK and I am just curious why system is blowing up all of a
> sudden towards the end of simulation. I should mention that by changing
> fourierspacing fr
Moeed wrote:
Hi everyone,
My attempt to conduct a NPT failed although everything seemed to be
going well. Topology is OK and I am just curious why system is blowing
up all of a sudden towards the end of simulation. I should mention that
by changing fourierspacing from 0.12 to 0.3 everything
Hi everyone,
My attempt to conduct a NPT failed although everything seemed to be going
well. Topology is OK and I am just curious why system is blowing up all of a
sudden towards the end of simulation. I should mention that by changing
fourierspacing from 0.12 to 0.3 everything works fine till the
dear gromacs guys,
i have the following problem:
i linked the phosphate atom of a DNA to the phenolic-hydroxyl group of a
proteins tyrosine by defining a line in the specbond.dat file.
the distance before linking these atoms was about 4.2 angstroms.
my intention now was first to minimize the link
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