Hi,
What are the units of pressure and energy after doing
perl process_mdout.perl ../polyAT_wat_md1.out ../polyAT_wat_md2.out
xmgrace summary.PRES
xmgrace summary.EPTOT summary.EKTOT summary.ETOT
(
http://ambermd.org/tutorials/basic/tutorial1/section5.htm)
Are they in atm and kcal/mol respectively? If so, the values 500 atm & 20000
kcal/mol are too high !!
Thanks in advance..
Asfa.
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Received on Mon May 17 2010 - 03:30:03 PDT
