[gmx-users] QHA Entropy Error?

Hi All, Does anybody know what the uncertainty or error is for the QHA and/or Schlitter calculations for configurational entropy in gmx_anaeig? Daniel -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can

Re: [gmx-users] conformational entropy

Hi Yao, Use g_covar to build a covariance matrix, followed by g_anaeig with the flag -entropy. Daniel On Mon, Dec 8, 2014 at 2:07 PM, xy21hb wrote: > Dear all, > > I would like to calculate the conformational entropy for a small peptide, > perhaps based on quasi-harmonic approximation, > it t