Hi everyone,
I am having a issue with force constants and other parameters with
metal ion with MCPB.py.
I am able to make the topology and inpcrd files, but when i try
parmed -i mcpbpy_parmed.in -p comp_solv.prmtop
It shows no parameters except MG1 (my ion is magnesium).
Earlier i thought i might have missed the force constant calculation
step for fchk but it is not so. I have performed the step.
comp_mcpbpy.frcmod also looks ok.
The result of parmed is as follows:
==================================================================================================
Loaded Amber topology file comp_solv.prmtop
['mcpbpy_parmed.in']
Reading actions from mcpbpy_parmed.in
Atom 1 Atom 2 R eq Frc Cnst
Atom 1 Atom 2 Atom 3 Frc Cnst
Theta eq
Atom 1 Atom 2 Atom
3 Atom 4 Height Periodic. Phase EEL Scale VDW
Scale
The mask :MG1 matches 1 atoms:
ATOM RES RESNAME NAME TYPE At.# LJ Radius LJ Depth
Mass Charge GB Radius GB Screen
11054 682 MG1 MG M1 12 1.3950 0.0149
24.3000 0.7259 1.5000 0.8000
Done!
==================================================================================================
Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 16 2017 - 00:30:02 PST
