Hi Prof. David van der Spoel and Dr. Lemkul,
We had quite an interesting discussion related to the entropy calculation
in gromacs-4.5 version.
Lately, I resumed the configurational entropy calculations in the newer
(not latest) version of gromacs.
Presently, I am looking into the results of a pa
Hi,
You did not mention what kind of system you are dealing with nor the
type of entropy you want to calculate. If you want to calculate the entropy
of binding (say protein and a nucleic acid) you should calculate PMF by any
method at different temperature and the decomposition of the temperatu
On 3/5/14, 8:58 AM, 申昊 wrote:
Hello everyone!
How to calculate the conformational entropy of protein or the entropy induced
by solvent in gromacs?
Are there any tools to deal with entropy?
Yes, read about g_anaeig in the manual.
-Justin
--
Hello everyone!
How to calculate the conformational entropy of protein or the entropy induced
by solvent in gromacs?
Are there any tools to deal with entropy?
Thanks!
H. Shen
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