[gmx-users] Difference in alpha and thole terms for drudeFF

Dayhoff, Guy gdayhoff at health.usf.edu
Wed May 10 19:36:11 CEST 2017

   Hope this finds you well.

Im curious if you could provide some insight regarding the differences i’m seeing in
the alpha and thole values when comparing the GROMACS port of the drudeFF to 
the charmm version. I don’t see a common ratio coming out when comparing them
and wasn’t sure exactly the units gromacs is using for these two parameters.

BGLC in the charmm  version shows: alpha = -0.614 & thole = 2.458 for C1
BGLC in the gromacs version shows: alpha = 0.001006  & thole = 0.7480 for C1

My Best,
   Guy Dayhoff

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