Hi Yuanqiang,
Is it possible the first Cu is in a terminal topology, while the second
has two bonds on it?
Any chance of a naming confusion between Cu and CU?
Bill
On 1/6/16 8:58 PM, 王远强 wrote:
> Hi, Bill
>
> The Error happened for the second Cu, but the the first one can cope and add as a residue. I have check the parameters form MTK++, they are similar and the angle parameters have defined for CU.
>
> Yuanqiang
>
>
>
>
>
>
>
>
> 王远强
>
> 教师
>
> 重庆理工大学/教师邮箱/药学与生物工程学院
>
> 重庆市巴南区红光大道69号
>
>
>
>
>
>
>
> ------------------ Original ------------------
> From: "Bill Ross"<ross.cgl.ucsf.edu>;
> Date: Thu, Jan 7, 2016 12:47 PM
> To: "AMBER Mailing List"<amber.ambermd.org>;
>
> Subject: Re: [AMBER]Errors during Building Sidechain Model（MCPB program）
>
>
> It sounds like MTK++ wants angle parameters for a bonded CU, and these
> haven't been provided as they are by default for ZN.
>
> Bill
>
> On 1/6/16 8:38 PM, 王远强 wrote:
>> Dear Amber members,
>> I have created metal ion force field（containing two CU）successfully. This time, I need to build force field with three copper ions. During the Building Sidechain Model step,following errors:happened (about the second CU):
>> If I repleace the Cu with Zn in the protein, the MCPB can work perfectly. The attachments are original files (including pdb with Cu or Zn), please check.
>> I am look forword to your reply.
>> Yuanqiang
>>
>> 1.### ### ### ###
>> ### MTK++ Error ###
>> ### Function: connections::assignStdAngles ###
>> ### Message: Please assign angles before assigning MM parameters for molecule: CU
>> ### ### ### ###
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 06 2016 - 21:30:03 PST
