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normal Compressibility factor

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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

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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.

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
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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

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