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Compressibility factor
- eprates
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10 years 3 months ago #3442
by eprates
Compressibility factor was created by eprates
Dear all,
Is there one most suitable value of compressibility I should use in a simulation of a soluble protein, using ElNeDyn?
Regards,
Erica
Is there one most suitable value of compressibility I should use in a simulation of a soluble protein, using ElNeDyn?
Regards,
Erica
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- xavier
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10 years 3 months ago #3443
by xavier
Replied by xavier on topic Compressibility factor
Are you experiencing problems?
There are no particular value associated with ElNeDyn … you can use the commonly used value.
3.0E-4 I think but check in the latest download file.
There are no particular value associated with ElNeDyn … you can use the commonly used value.
3.0E-4 I think but check in the latest download file.
eprates wrote: Dear all,
Is there one most suitable value of compressibility I should use in a simulation of a soluble protein, using ElNeDyn?
Regards,
Erica
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10 years 3 months ago #3454
by eprates
Replied by eprates on topic Compressibility factor
Hello Xavier
Thank you for the quick reply.
I had to do a long thermalization (compared to what is described in ElNeDyn original paper), increasing the temperature and timestep magnitude slowly. I was affraid I was using an inappropriate compressiblilty factor, then I wanted to check it, since 3.0E-4 was indicated for a system containing a bilayer (mine doesn't have).
Regards,
Erica
Thank you for the quick reply.
I had to do a long thermalization (compared to what is described in ElNeDyn original paper), increasing the temperature and timestep magnitude slowly. I was affraid I was using an inappropriate compressiblilty factor, then I wanted to check it, since 3.0E-4 was indicated for a system containing a bilayer (mine doesn't have).
Regards,
Erica
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