Subject: deal with organometaliic with MCPB.py
Hello,
I have studied the organometallic compound systems in your papers (Pengfei Li and Kenneth M. Merz, Jr., "MCPB.py: A Python Based Metal Center Parameter Builder." J. Chem. Inf. Model., 2016, 56, 599-604)
Now, I want to use MCPB.py to prepare input files for a new system (HCo(CO)3(CH2=CHCH3). Now I have problems in deal with step3 (RESP charge fitting).
I still wonder why threre was only one metal atoms in the organometallic_small_opt.com and organometallic_small_mk.com files while all atoms are existed ifor your given examples. Attach is the realted files!
Thanks
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- application/octet-stream attachment: ORG.mol2
- application/octet-stream attachment: ORG.pdb
- application/octet-stream attachment: CO.mol2
- application/octet-stream attachment: CO.pdb
Received on Mon Oct 31 2016 - 03:30:02 PDT
