Re: [gmx-users] Use of restraints gives segmentation fault

2010-05-13 Thread XAvier Periole
On May 13, 2010, at 3:58 PM, XAvier Periole wrote: Why don't you simply define a extra bond between your two CYS side chains beads? Sorry, I red to quick ... On May 13, 2010, at 3:31 PM, Anna Duncan wrote: I'm trying to energy minimise a protein structure. In one area of the struct

Re: [gmx-users] Use of restraints gives segmentation fault

2010-05-13 Thread XAvier Periole
Why don't you simply define a extra bond between your two CYS side chains beads? On May 13, 2010, at 3:31 PM, Anna Duncan wrote: I'm trying to energy minimise a protein structure. In one area of the structure there are some salt bridges and when I do an energy minimisation without any

Re: [gmx-users] Use of restraints gives segmentation fault

2010-05-13 Thread Justin A. Lemkul
Anna Duncan wrote: I'm trying to energy minimise a protein structure. In one area of the structure there are some salt bridges and when I do an energy minimisation without any restraints these are disrupted, which is something I want to avoid. To that end, I've tried restraining the resi

[gmx-users] Use of restraints gives segmentation fault

2010-05-13 Thread Anna Duncan
I'm trying to energy minimise a protein structure. In one area of the structure there are some salt bridges and when I do an energy minimisation without any restraints these are disrupted, which is something I want to avoid. To that end, I've tried restraining the residues that are invo