Re: [gmx-users] grompp is adding a bond in my model that should not be there

2012-03-26 Thread Mark Abraham
On 26/03/2012 4:13 PM, Jackson Chief wrote: The missing residues correspond to a loop that connects two alpha helices. The C-terminal end of one helix, and N-terminal end of the other helix contain a random coil. After energy minimization, the coils are extended in space and not connected.

[gmx-users] grompp is adding a bond in my model that should not be there

2012-03-25 Thread Jackson Chief
I made a model of a receptor protein, bilayer, and solvent. My protein contains a 20 residue gap. This gap corresponds to a region of the protein that had been digested by trypsin before crystallization. The trypsin digestion has no affect on receptor activity experimentally. I performed energy

Re: [gmx-users] grompp is adding a bond in my model that should not be there

2012-03-25 Thread Mark Abraham
On 26/03/2012 12:20 PM, Jackson Chief wrote: I made a model of a receptor protein, bilayer, and solvent. My protein contains a 20 residue gap. This gap corresponds to a region of the protein that had been digested by trypsin before crystallization. The trypsin digestion has no affect on

Re: [gmx-users] grompp is adding a bond in my model that should not be there

2012-03-25 Thread Jackson Chief
The missing residues correspond to a loop that connects two alpha helices. The C-terminal end of one helix, and N-terminal end of the other helix contain a random coil. After energy minimization, the coils are extended in space and not connected. I visualized this by looking at the .gro file in

Re: [gmx-users] grompp is adding a bond in my model that should not be there

2012-03-25 Thread Tsjerk Wassenaar
Hey, The problem is likely that pdb2gmx created the bond. It will have given a long bond warning. You can add a ter statement in the pdb file at the break. Cheers, Tsjerk On Mar 26, 2012 5:49 AM, Mark Abraham mark.abra...@anu.edu.au wrote: On 26/03/2012 12:20 PM, Jackson Chief wrote: I made