> On Nov 18, 2014, at 9:53 PM, Yip Yew Mun <yipy0005.gmail.com> wrote:
>
> Hi, I wish to extract atomic charge information from the trajectory. If it’s possible, how can I do so? Thanks.
Unless you’re using some force field that I’m unfamiliar with, atomic charges never change during the simulation (unless, of course, you are running a QM/MM calculation, for which there really is no “partial atomic charge” for the QM region). ParmEd can print out atomic charges for a given topology file using the “printDetails” command.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Nov 18 2014 - 23:00:03 PST
