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

[Marek Maly]

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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