I want to get an RESP charge for Cu2 + ion. Can anyone help me with how to get the RESP charge and to create topological files (mol2 and frcmod) for amber simulation using RESP charge data.
Lukas Schulig
The RESP charge for a single atom is equal to the total charge and therefore just +2 for your copper ion. There are already force field parameters and you can save mol2/frcmod files from Leap by just loading the corresponding parameter files for ions.
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Subhanjan Majumder
Lukas Schulig Thanks for your kind reply. Actually, I require a parameter for a complex having Cu+2 ion coordinated with three nitrogen atoms. For this, I require the RESP charge of that complex. I tried it on the RED server but could not get the job done.
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