Hello AMBER
I am curious, is there any analysis tool from cpptraj or other softwares to
calculate atom charge from a MD traj? I have the MD traj in either dcd or
pdb format.
Say I want to know the atom charge in frame 1 and the atom charge in frame
2? But then I go back to the fundamental theory in AMBER, the ES energy
term, as well as the prmtop file having all the information about atom
types, charge, bond, dihedral. Then I am thinking since the atom charge is
the same, stored in the protop file, it wont allow one to calculate
individual atom charge in each frame, but people can post-processing using
MMPBSA to get ES energy.
Please advise if I am right or wrong?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2022 - 13:35:14 PDT
