Hello all,
I am using ptraj to calculate the radial distribution funtions and the
number of waters in the first and second shell. My question is that is it
possible to calculate, say, RDF of Zr-O and Zr-H at one calculation? What is
the best way? I could only do the calculation Zr-O and Zr-H seperately.
Is it possible for xmgr to draw the Zr-O and Zr-H RDFs in one figure? And
how?
Here is another related question. What is the straight forward way to get
the figure of the running hydration coordination number of ion-oxygen and
ion-hydration? I managed to do this by "watershell" and xmgr. But the
figure are many fluctuating lines.
Thank you for your time.
Tianxiao Yang
The Department of Quantum Chemistry and System Sciences
The University of Tokyo
Received on Fri Apr 06 2001 - 00:19:20 PDT
