AMBER Archive (2003)

Subject: Re: can not minimize

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Mon May 05 2003 - 07:00:04 CDT

it might help if you provide the frcmod file too.
carlos

----- Original Message -----
From: "tang kwa" <nongtangkwa_at_yahoo.com>
To: "amber" <amber_at_heimdal.compchem.ucsf.edu>
Sent: Monday, May 05, 2003 7:57 AM
Subject: can not minimize

> Dear all,
>
> I have a question about the minimization. I would like
> to check the frcmod file. So I will compare the
> minimized structure from AMBER with Gaussian. However
> I could not minimize the molecule. This is my input
> file:
>
> &cntrl
> imin = 1, maxcyc = 500, ntpr = 25,
> igb = 1, ntb = 0, cut = 10.0,
> &end
>
> the out showed that
> NATOM = 64 NRES = 1
>
> MAXCYC= 500 NCYC = 10 NTMIN = 1 DX0
> = 0.010000
> DXM = 0.50000 DRMS = 0.00010
>
> Water definition for fast triangulated model:
> Resname = WAT ; Oxygen_name = O ; Hyd1_name =
> H1 ; Hyd2_name = H2
> Using modified Bondi radii and Tinker screening
> parameters
> Unable to find bonded partner for atom 19
>
>
> I will appreciate it if anybody can figure out this
> problem.
> One more question, is it possible to minimize without
> IGB(IGB=0)?
>
> Thank you in advance,
> TK
>
>
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