[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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