[Chimera-users] Reading of charges from PRMTOP file and labeling atoms with charge value ?
marek.maly at ujep.cz
Tue Jun 1 15:37:36 PDT 2010
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:
labelopt info charge
and the atoms will be labeled with charges from the PRMTOP file,
without any necessity to use "Add Charge" routine before ?
Thanks again !
Dne Wed, 02 Jun 2010 00:35:03 +0200 Eric Pettersen <pett at cgl.ucsf.edu>
> 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 Pettersen
> UCSF Computer Graphics Lab
> 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
>> labelopt info charge
>> 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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