Dear all
I have performed the mds in namd and have .dcd file. The aim of the study is to compute free energy (mmpbsa). The complex contains methylated histidine, and adp. When converting from NAMD to Amber, it doesnt recognizes the bond between the histidine NE2 and CH3. In addition to this, how to convert the ADP from namd to amber since we assign through GAFF in amber.
Could anyone please suggest how to convert this complex from NAMD to compute in Ambertools.
Your suggestions are welcome!
Thanks and regards
Balajee
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 10 2023 - 16:30:04 PDT
