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

[Marek Maly]

OK, thank you very much for this improvement !

    Best wishes,

       Marek

Dne Wed, 02 Jun 2010 01:09:44 +0200 Eric Pettersen <pett at cgl.ucsf.edu>  
napsal/-a:

> 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
>>>
>>>
>>>
>>> __________ Informace od ESET NOD32 Antivirus, verze databaze 5164  
>>> (20100601) __________
>>>
>>> Tuto zpravu proveril ESET NOD32 Antivirus.
>>>
>>> http://www.eset.cz
>>>
>>
>>
>> --Tato zpráva byla vytvořena převratným poštovním klientem Opery:  
>> http://www.opera.com/mail/
>
>
> __________ Informace od ESET NOD32 Antivirus, verze databaze 5164  
> (20100601) __________
>
> Tuto zpravu proveril ESET NOD32 Antivirus.
>
> http://www.eset.cz
>
>
>


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