Dear Gmx Developer or Users, Can anyone explain which section is for the parameters of improper dihedral angle on the file of ffbonded.itp ?
On the file of ffbonded.itp, there is not any comment to differentiate the proper and improper dihedral angle. E.g. on thie file of ffbonded.itp in the directory of charmm27.ff There are two sections about dihedral angle: [ dihedraltypes ] ; i j k l func phi0 cp mult C CT1 NH1 C * 9* 180.00 0.8368 1 ...... [ dihedraltypes ] ; i j k l func q0 cq CPB CPA NPH CPA * 2* 0.0000 174.0544 .......... There is also no explaination the explaination about the function type 2. It seems difficult for users to edit the parameters. Thanks for the explainations!
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