Hi Hanlu,
I can not find the attachment, maybe it is because your file was too big to be sent in the AMBER mailing list.
Again, you can send me a separate email to attach your modeling files (as stated in the ¡°Question" section in
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm <
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm>). I can help to do a check.
Pengfei
> On Jan 16, 2019, at 8:46 PM, gaohanlu <gaohanlu95.163.com> wrote:
>
> 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!
>
>
>
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Received on Sat Jan 19 2019 - 09:00:02 PST
