[gmx-users] Gromacs /MMPBSA Calculation

[Navneet Kumar Singh]

Hello Gromacs Developers/ Users

Which tool you use to calculate binding free energy for the trajectory file
obtained from gromacs ?I have used g_mmpbsa (
https://rashmikumari.github.io/g_mmpbsa), but at many instances it gives
either positive or high negative binding energy which makes difficult any
sort of comparison. Solute dielectric constant is said to be a variable
which is responsible for this error. Suggestions/solutions please.
-- 






     Thanks & Regards
_______________________________________________________

[image: photo]
*NAVNEET KUMAR*
Doctoral Student
Dept. of Pharmacoinformatics
National Institute of Pharmaceutical Education and Research, Sector 67,
S.A.S. Nagar - 160062, Punjab (INDIA)
P +918017967647  <+918017967647> |
E navneetcdl at gmail.com  <navneetcdl at gmail.com>
<http://www.linkedin.com/in/navneet-kumar-74391814a/>
<http://facebook.com/xeon.singh> <http://instagram.com/snavneetkumar>

Please consider your environmental responsibility. Before printing this
e-mail message, ask yourself whether you really need a hard copy.