Dear all,
First of all, I would like to ask a really dumb question, I would like to
build a molecule myself which contains extra points ( I am using amber8),
does it mean that I have to choose leaprc.ff02EP for all of the preparation
work? and I can't use leaprc.ff03 or leaprc.ff99 etc., right?
Second, when I used ff02EP, and during the minimisation, I got error message
that:
-----------------------------------------------------------------------------------------------
EXTRA_PTS: frtype 2 Should not be here
4486 4485 2 0
-----------------------------------------------------------------------------------------------
and the job stopped then.
I looked at the extra_pts.f file, however, it is a read-only file and I
couldn't do any modification. Anyone can tell me how can I solve the problem
please? Thank you very much.
With my best wishes.
Kailee
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Received on Sun Dec 24 2006 - 06:07:27 PST
