AMBER Archive (2006)

Subject: AMBER: EXTRA_PTS: frtype 2 Should not be here

From: Kailee (kaileeamber_at_googlemail.com)
Date: Thu Dec 21 2006 - 12:26:31 CST

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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