[gmx-users] Can we compare results from versions 3.2 & 3.3.1

chetana baliga baliga.chetana at gmail.com
Wed Feb 14 13:58:16 CET 2007

Dear Users,

I have simulation data collected using Gromacs version 3.2 . As it was
allowed in that version, I have used r_list = 1.1, r_coulomb = 1.0,
r_vdw = 1.0, with PME coulomb type and switch for vdw type , while
collecting the data.

Now, I am running another simulation using the recent 3.3.1 version.
Here , it is mandatory to use r_list = r_coulomb, but r_list should be
0.1 to 0.3 greater than r_vdw for switch vdw type. So, I have set my
parameters to be r_list = r_coulomb = 1.1, while I have retained r_vdw
at 1.0 . I want to know if the data collected by these two methods can
be compared?? Would the change in r_couomb have a pronounced effect on
the system?

Thank you in advance,

Senior MSc Student,
School of Biosciences,

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