VMD-L Mailing List

From: Emiliano Ippoliti (e.ippoliti_at_grs-sim.de)
Date: Sat Apr 28 2012 - 08:51:58 CDT

Hi Everyone,

I noticed that starting from VMD 1.8.7 the behavior of the "measure gofr" command in the TkConsole is slightly changed.
In particular, if I calculate a radial distribution function by VMD 1.8.6 and I impose STEP 0.03, I get a function described by the values at the points on the x-axis:

0.03 0.06 0.09 ...

If I use VMD 1.8.7 or later versions I get a function described by the values at the points on the x-axis:

0.015 0.045 0.075 ...

(in general the points on the x-axis are STEP/2 STEP/2+STEP STEP/2+2*STEP ...)

Is this weird (for me) behavior coded on purpose?

Is there a simple way to restore the previous "plain" behavior apart from using VMD 1.8.6?
(In practice I need to translate each point of the fixed amount STEP/2)

I am not familiar with the VMD code but in case, where can I found the part of the code where is implemented the gofr calculation?

Best regards,
Emiliano