VMD-L Mailing List

From: siladitya mukherjee (mukherjeesiladitya_at_gmail.com)
Date: Sat Mar 03 2012 - 13:50:09 CST

Hi,

I want to calculate the RDF of a system where cell volume changes with each
frame, can I modify my tcl script like the following

set n 50 [molinfo top get numframes]
for {set i 0} {$i < $n} {incr i} {
    molinfo top set frame 0
    pbc set {1 1 1}
    molinfo top set frame 1
    pbc set {1.1 1.1 1.1}
    molinfo top set frame 2
    pbc set {1.2 1.2 1.2}
    .......................
   molinfo top set frame 50
   pbc set {2 2 2}
}

Thanks