Hi Jack, On Thu, Jan 14, 2010 at 5:41 PM, Jack Shultz <[email protected]>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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