Dear all,
I want to construct a small metal center molecule which is similar to cisplatin. I build the small molecule using MCPB.py. But I find out there is something abnormal in frcmod file.
I had the following in my frcmod file.
REMARK GOES HERE, THIS FILE IS GENERATED BY MCPB.PY
MASS
M1 195.08 Pt ion
Y1 16.00 0.434 Oxygen with one connected atom
Y2 14.01 0.530 Sp3 N with three connected atoms
Y3 14.01 0.530 Sp3 N with three connected atoms
Y4 0.000 0.000 ATTN, need revision
Y5 0.000 0.000 ATTN, need revision
Y6 16.00 0.434 Oxygen with one connected atom
The Y4 and Y5 are represent Cl ion which connect to Pt ion.
I don’t know how to fix this problem, can you help me?
The structure of this molecule and some files can be seen in attachment.
Thanks in advance!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 16 2019 - 18:00:02 PST
