Hi dear Amber Users:
I try to analyze the effect of protons in a molecule. I have simulated Na+
and Li+ succesfully (AMBER14 has force fields for both) but I could not
insert H+. I tried insert them using xleap:
xleap> mol = loadpdb > edit mol > insert H > select H > edit selected
residues >
I changed ATOM NAME, CHARGE, etc. but Xleap quit suddenly.
When I tried to add H without change ATOM NAME and charge, when save prmtop
and inpcrd files, a message appears " could not find atom type for residues
H"
Could someone help me insert H+ atom as an ion?
I appreciate yor help.
Regards.
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Received on Mon Apr 09 2018 - 17:00:02 PDT
