Is there a way to make pmemd.cuda print distances (between atoms) to a file
for every MD step without having to print the whole structure?
I was thinking to put a restraint (as in umbrella sampling) with cero force
constant and set nmropt=1, and
&wt TYPE='DUMPFREQ', ISTEP1=1 /
&wt TYPE='END' /
DISANG=dis.RST
DUMPAVE=x.dat
plus the restraint file defining the (null) force constants and atoms
between which the distance should be measured.
Is there a more "legal" alternative?
Thanks in advance!
Diego Alonso de Armiño
PhD student. Tucuman National University
San Miguel de Tucumán, Tucumán, Argentina.
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Received on Sat Apr 06 2013 - 14:00:02 PDT
