It would help to see what input caused it.
On 9/16/17 11:58 PM, Rana Rehan Khalid wrote:
> Dear sir
>
> System does not have metal ion what i can do now. Here i am attaching the
> system.
>
> Traceback (most recent call last):
> File "/home/rehan/Downloads/amber16/bin/MCPB.py", line 524, in <module>
> raise pymsmtError('ion_ids needs to be provided.')
> pymsmt.exp.pymsmtError: ion_ids needs to be provided.
>
>
> On Sat, Sep 16, 2017 at 3:46 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> Which ones are those? Copy/paste, please.
>>
>> Bill
>>
>>
>> On 9/16/17 12:30 PM, Rana Rehan Khalid wrote:
>>> it causing problem if i keep ion related flags blank
>>>
>>> On Sat, Sep 16, 2017 at 3:19 PM, Rana Rehan Khalid <rrkhalid.umich.edu>
>>> wrote:
>>>
>>>> Our system consist bay60 compound no metal ion is present
>>>>
>>>> can i use this script by keeping ion_ids and ion mol2 blank for
>> producing
>>>> input files for go9.
>>>>
>>>>
>>>> original_pdb hbay_H_renum.pdb
>>>> group_name hbay
>>>> cut_off 2.8
>>>> ion_ids
>>>> software_version g09
>>>> ion_mol2files
>>>> naa_mol2files 1DX.mol2
>>>> frcmod_files 1DX.frcmod
>>>>
>>>>
>>>> Thanks
>>>>
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Received on Sun Sep 17 2017 - 00:30:03 PDT
