Dear AMBER users,
It is discussed in archive regarding SASA calculations over a trajectory but I am ending with error if I use this input (similar to, as discussed in archive):
&cntrl
imin = 5,
gbsa=2,
surften=1
cut=1000, igb=1
error is ::
Error: ifbox=2 in prmtop but angles are not correct
This is due to prmtop is periodic file so as suggested by David Case in archive not to set igb=1 and also setting igb =0, its not accepting. So what value I should use to remove this error. I used upto igb=5 but same error is coming.
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Received on Sun Dec 12 2010 - 21:00:02 PST
