[gmx-users] how to output intramolecular pair interaction parameters
S.B.Ramisetti at leeds.ac.uk
Thu Nov 16 21:48:58 CET 2017
Exactly. I just wanted to know if we can get the order from the output information without calculating by hand as it is not always practical. Moreover, I am not sure if the order is preserved for each atom type. I will try this and let you know.
Sent from my iPhone
On 16 Nov 2017, at 20:26, Wes Barnett <w.barnett at columbia.edu<mailto:w.barnett at columbia.edu>> wrote:
On Thu, Nov 16, 2017 at 3:07 PM, Srinivasa Ramisetti <
S.B.Ramisetti at leeds.ac.uk<mailto:S.B.Ramisetti at leeds.ac.uk>> wrote:
This is continuation to my previous question. I used gmx dump to output
the 1-4 intramolecular interaction parameters. I could get the c6 and c12
values for all the list of 1-4 pair nteractions within my top file.
However, I could not understand the following lines in the output
information under the ffparams starting from functype to functype. I
do not understand how these 64 of c6,c12 values are related to 36 atoms (8
atom types) that belong to my System. Could anyone explain me how can I
know which functype belongs to a particular atom/atom type?
You have 8 atomtypes, which means 8 sigmas and 8 epsilons . Here it is just
iterating through those atomtypes, combining the sigmas and epsilons
according to the combination rule in your force field, and then calculating
and storing c6 and c12 in memory (8x8=64). I'm not sure what order it
processes things in though. Try doing some of the combining by hand and see
what matches up.
James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
w.barnett at columbia.edu<mailto:w.barnett at columbia.edu>
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