[gmx-developers] how to deal with improper dihedral angles
Javaria ashraf
jia_ashraf at yahoo.com
Mon Feb 29 09:30:22 CET 2016
hello and good day sir
i have query related to improper dihedral angles
my topol.top file shows 1082 improper dihedral angles,
I have used opls-forcefield, and no water model
sample:
1801 1806 1802 1803 1 improper_Z_CA_X_Y
1801 1808 1804 1805 1 improper_Z_CA_X_Y
1802 1810 1806 1807 1 improper_Z_CA_X_Y
1804 1810 1808 1809 1 improper_Z_CA_X_Y
1806 1808 1810 1811 1 improper_Z_CA_X_Y
.....
what should i do with them?
or they will be corrected in energy minimization step?
i dont know how to deal with them
kindly guide me please
regards
Javaria Ashraf
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