AMBER Archive (2006)

Subject: Re: AMBER: Cannot successfully assign bond type for this molecule?

From: snoze pa (snoze.pa_at_gmail.com)
Date: Wed Feb 01 2006 - 17:00:40 CST

thanks dav for the mail. one more last question for today:). Does anybody
has any help file for heme. I was trying to use the frcmod.hemall file
supplied with amber using *loadamberparams. *While loading this file there
is no error.. but if you check the molecule then there is fatal error for
all HEME atoms. Anybody has any luck with HEME molecule in AMBER.
thanks a lot i n advance
snoze

On 2/1/06, David Case <case_at_scripps.edu> wrote:
>
> On Wed, Feb 01, 2006, snoze pa wrote:
>
> > Hi, I am getting following error message when running antechamber
> > Cannot successfully assign bond type for this molecule, please :
> > (1) double check the structure (the connectivity) and/or
> > (2) adjust atom valence penalty parameters in APS.DAT, and/or
> > (3) increase MAXVASTATE in define.h and recompile bondtype.C
> >
> > any solution?
>
> Here's some good general advice:
>
> Go to the amber web page, type "cannot successfully assign bond type"
> in the search box there, click the button to search the mailing list
> archives.
>
> Several of the top five hits have good advice for you.
>
> (Of course, this is good practice for everyone else to follow as well...)
>
> ...dac
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