Does anybody have experience with with polarization? I can not get
amber41 and amber8 agree with one another at the first step (indpmeth=1
in sander8). I seem to recall that I should turn on/off a switch (or to
a certain way) but I just somehow can no long remember what it was ...
Any hint??
We should be able to stay in amber8, in theory. But I just somehow can
not have a reliable minimization with ntb=0 in amber8 (I need gas-phase
optimization); it tries and then quits and complains ewald bomb, blah,
blah ... Amber41 does minimization well, but it gives different energies
than amber8 for some reason.
Thanks!
yong
Received on Wed Apr 05 2006 - 23:50:02 PDT
