[gmx-users] friction constant for free energy calculation

minky son minky0710 at gmail.com
Wed Feb 6 13:28:45 CET 2019

Dear gmx users,

I was trying to calculate free energy.

I’m confused about setting the appropriate value for friction constant (=

In gmx manual, a value of 0.5 ps-1 (tau-t = 2.0 ps) was suggested

but 1.0 ps-1 (tau-t = 1.0 ps) was used in Justin’s tutorial.

How much the results are different by the use of tau-t value 1.0 or 2.0

Thanks in advance.

More information about the gromacs.org_gmx-users mailing list