[gmx-users] Estimation of configurational entropy

[Pathum Manjula Weerawarna]

Hi everyone,

I'm trying to estimate the configurational entropy of a small molecule using gmx anaeig. However, it does not allow me to use a mass-weighted covariance matrix for the calculation (only allow me to use mass-unweighted CV matrix). Theoretically, the use of a mass unweighted CV matrix for entropy calculation is inaccurate (frequencies going to be smaller). Does anybody know the accuracy of the entropy calculated using gmx anaeig? Also, is there any way to use a mass-weighted CV matrix for this calculation?

Thank you so much for the help

best
Pathum


________________________________
Pathum M. Weerawarna, Ph.D.
Postdoctoral Fellow
Silverman Research Group
Department of Chemistry
Northwestern University
2145 Sheridan Road
Evanston, IL 60208-3113

Phone: (316) 990-8542
Email : pathum.weerawarna at northwestern.edu
             pathumweerawarna at gmail.com
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