[gmx-users] How to calculate parameters for gbsa.itp
kalabharath at gmail.com
Tue Mar 1 14:41:11 CET 2011
I am trying to simulate a terinary complex using amber99sb ff with implicit
solvent and there are these 3 parameters which i need to compute and include
in gbsa.itp. as what the error says they are obviously are charged. I am new
and any help is highly appreciated
GB parameter(s) missing or negative for atom type 'Zn'
GB parameter(s) missing or negative for atom type 'P'
GB parameter(s) missing or negative for atom type 'Cl'
thanks and regards
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