ajani haresh wrote:
can anyone tell me how to find the conformational free energy?
i have the one peptide which have 12 amino residue.
i was run the simulation. and found the g_energy from trajectory file.
i have potential energy.
now i want to find the conformational free energy and entropy and enthalpy.
any one know plz help me.
thanks...
You can estimate the conformational entropy using g_covar and g_anaeig
(Quasi-harmonic and Schlitter). You probably need to do some literature
search as well, these are difficult topics.
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[email protected] [email protected] http://folding.bmc.uu.se
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