[Chimera-users] Reading of charges from PRMTOP file and labeling atoms with charge value ?

[Eric Pettersen]

Yes, that is correct.

--Eric

On Jun 1, 2010, at 3:37 PM, Marek Maly wrote:

> Hi Eric, thanks a lot !
>
> Did I understood well that in your new Chimera version I simply  
> launch my
> PRMROP/INPCRD(RST,MDCRD) file, then use these command sequence:
>
> focus
> labelopt info charge
> label
>
> and the atoms will be labeled with charges from the PRMTOP file,
> without any necessity to use "Add Charge" routine before ?
>
> Thanks again !
>
>  Best wishes,
>
>      Marek
>
>
>
>
>
> Dne Wed, 02 Jun 2010 00:35:03 +0200 Eric Pettersen  
> <pett at cgl.ucsf.edu> napsal/-a:
>
>> Hi Marek,
>> 	I just made some changes to preserve the prmtop charge info, so if
>> you get tomorrow's daily build you will be able to use those charges.
>>
>> --Eric
>>
>>                         Eric Pettersen
>>                         UCSF Computer Graphics Lab
>>                         http://www.cgl.ucsf.edu
>>
>> On Jun 1, 2010, at 3:01 AM, Marek Maly wrote:
>>
>>> Dear all,
>>>
>>> when using PRMROP/INPCRD(RST,MDCRD) files to load molecule - is
>>> Chimera able to read CHARGE information
>>> from the PRMTOP file ? If Chimera is able to do it, how is then
>>> possible to label atoms with it's charges ?
>>>
>>> It seems to me that the recommended commands sequence
>>>
>>> focus
>>> labelopt info charge
>>> label
>>>
>>> works only after  "Add Charge" procedure which is trying to
>>> calculate charges according the residuies in loaded
>>> molecule but I do hope that that there is also way how to simply
>>> visualize charge values which are already present
>>> in the PRMTOP file.
>>>
>>> Thanks a lot in advance for your comments !
>>>
>>> Best wishes,
>>>
>>>   Marek Maly
>>
>>
>>
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>
>
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