AMBER Archive (2003)

Subject: Re: A question about AMBER, leaprc.ff02EP

From: David A. Case (case_at_scripps.edu)
Date: Wed May 14 2003 - 01:26:56 CDT

On Wed, May 14, 2003, yuming chen wrote:

> I have an question about using AMBER7. I would like to use the
> leaprc.ff02EP, the polarizable force field. But I tried to add the
> TIP4PBOX, the water box of TIP4P water. It's failed! I tried to add the
> POL3BOX, the polarizable water model, and it worked. Does the leaprc.ff02EP
> must be using with the POL3BOX?

You have to be more specific. You say what you "tried" to do, and that
"it failed". That's not very helpful. Please tell us exactly what
you really did, and what the *exact* error message or other symptom was.
That is the only way anyone can help.

Just a wild guess: did you remember to load the frcmod.tip4p file?

Note to the list: How to avoid crabby replies:

(1) be specific about what you did, what program you were running, and
what the exact symptoms were.

(2) try to narrow things down yourself. If TIP4P doesn't seem to work,
and you suspect it has something to do with the use of leaprc.ff02EP,
try a different leaprc file, etc. Trying different things to see what happens
is also the only way you will really understand how things work.

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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