[apbs-users] Temperature effect

[Benrezkallah]

Dear users,

I want to know how does the temperature affect the energy of a salt bridge calculation?. I download an automated program for salt bridge calculation from the net (adsbet) who uses APBS for energy calculation and in which the temperature is by default 298.15K, but in my study I have to calculate salt bridge energies for different values of temperature. Unfortunately, my knowledge is very limited in programming, so how wrong is the calculation for a default value of 298.15? or do you think it's possible to modify it in this program?

Please, I need your help.

Sincerely,

Djamila Benrezkallah

University of Oran, Algeria

[Nathan Baker]

Hello --

Temperature influences many aspects of a calculation like this, not just the scaling of energies as used in APBS.  If you choose to pursue this calculation with implicit solvent, I recommend that you also look at the changes in dielectric constant over the temperature range of interest and alter your input files accordingly.

Good luck!

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