[gmx-users] Unstable Minimizations

[Tsjerk Wassenaar]

Hi Jack,

On Thu, Jan 14, 2010 at 5:41 PM, Jack Shultz <js at drugdiscoveryathome.com>wrote:

> Problem Solved.
>
> I replaced HETATM with ATOM, I fixed BOTH N-terminal and C-terminal. I kept
> TER and END. Removed all CONECT. Renamed the CYS to CYS2. No other
> non-AminoAcid residues were present. Most of this is described by the
> FFAmber site
> http://chemistry.csulb.edu/ffamber/
>
>

Gromacs doesn't distinguish between ATOM and HETATM entries.
Gromacs does not read CONECT records.
Now the 'TER' recoord... That makes a difference.

Cheers,

Tsjerk


-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist
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