Discussion:
[gmx-users] grompp Overriding bond parameters and Proper Dih. parameters
Sajad Ahrari
2018-12-03 15:21:59 UTC
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Dear users,I used the CGenff and cgenff_charmm2gmx.py to prepare the parameters of a ligand. However, when I run the grompp, the following warnings pop up. As the warning indicates by setting the function type to 9, multiplicity is permitted, if the identical dihedral terms are consecutive (which is the case in the attached drg.rpm file).Could you please give me a clue on what might be wrong?Thank youWARNING 1 [file drg.prm, line 6]:Overriding Bond parameters.old: 0.148 221752 0.148 221752new: CG2R62 CG311 1 0.14900000 192464.00WARNING 2 [file drg.prm, line 23]:Overriding U-B parameters.old: 121.2 359.824 0 0 121.2 359.824 0 0new: CG2R63 CG2R62 CG311 5 118.700000 317.984000 0.00000000 0.00WARNING 3 [file drg.prm, line 82]:Overriding Proper Dih. parameters.Use dihedraltype 9 to allow several multiplicity terms. Only consecutivelines are combined. Non-consective lines overwrite each other.old: 180 0 2 180 0 2new: CG311 CG2R62 CG2R63 OG2D4 9 180.000000 4.184000 2
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