[gmx-users] overlapped parameters
Albert
mailmd2011 at gmail.com
Tue Nov 21 10:48:56 CET 2017
Hello,
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.
More information about the gromacs.org_gmx-users
mailing list