Hi all,
need help with following problem:
I need to analyze first+second solvation shell around DNA in water, but
during MD (DNA+water) the DNA shifts and rotates in box. IWRAP and NSTCOMM
options are set, C.O.M. motion is periodically removed. Ptraj doesn't help,
resulting trajectory is the same as input trajectory.
I hope problem is in ptraj, but I cannot find where...
Thanks in advance for any hints,
Filip
Received on Thu Apr 18 2002 - 08:17:12 PDT