[gmx-users] overlapped parameters

Albert mailmd2011 at gmail.com
Tue Nov 21 10:48:56 CET 2017


I have set my topol.top file as following:

; Include forcefield parameters
#include "charmm36-jul2017.ff/forcefield.itp"
#include "input/unk.prm"
#include "input/unk.itp"

Then I run grompp command line. I obtained the following warnings:

WARNING 1 [file unk.prm, line 22]:
   Overriding Proper Dih. parameters.
   Use dihedraltype 9 to allow several multiplicity terms. Only consecutive
   lines are combined. Non-consective lines overwrite each other.

   old:                                          0 8.7864 1 0 8.7864 1
   new: CG2R61    CG311    OG311     HGP1     9     0.000000 5.857600     2

I am just wondering will Gromacs use the parameters from 
"charmm36-jul2017.ff/forcefield.itp" or from "input/unk.prm" ?

Thanks a lot.

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