AMBER Archive (2006)

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

From: David A. Case (case_at_scripps.edu)
Date: Mon Dec 25 2006 - 16:32:11 CST

On Thu, Dec 21, 2006, Kailee wrote:
>
> 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?

It is certainly possible to combine a molecule you built yourself (that
contains extra points) with a protein file that does not have them. But it is
probably more natural to be consistent.

>
> 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

We will need more information about what you did, i.e. how you prepared your
system. If this test includes the molecule you built yourself, that may be
the origin of the problem.

...good luck....dac

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