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@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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