Dear Amber Users;
I try to MD simulation with non-standard residue in amber11. I construct
molecule by using molecule drawing tool and gave it to gaussian to optimize
and calculate esp charges. Later, using antechamber I convert .log file
from gaussian to mol2 file with esp charges. Then run parmchk program to
make frcmod file. In this frcmod file there are several lines contains
"ATTN, need revision". How can add this parameters to this file? What will
happen, if I leave them as they are and start MD?
Thank you for your attention
seckin
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Received on Wed May 08 2013 - 02:30:03 PDT
