[gmx-users] Long bond streches during simulations
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed Oct 29 20:12:47 CET 2014
It is disgusting that the bond dares to stretch... Perhaps, there is
no harmonic bond record for this bond in the topology?
Would you like to provide numbers characterizing this long stretch, perhaps?
Dr. Vitaly V. Chaban
Виталий Витальевич ЧАБАН
On Wed, Oct 29, 2014 at 11:21 AM, Seera Suryanarayana
<palusoori at gmail.com> wrote:
> Dear gromacs users
> I have done mdrun upto 50ns by using the command "gmx mdrun -deffnm md_0_1
> -nt 7.
> I have total 8 threads and I used 7 out of it along with graphic card
> nvidia tesla 2075.
> I first thing I would like to know that when I load the .trr or .xtc file
> after the .gro file into the vmd some bonds stretched very long are being
> appeared parallel and vertical in red and white color. My question here is
> "Appearing long bond stretches while loading into vmd right or wrong?"
> At the end of the simulation my protein moves towards the side of the box.
> After some time (frame no. 1564) few residues moves away from protein and
> some bonds stretched very long being appeared between that residues and
> rest of protein.
> Then the bond stretches disappear from the frame number 1900 and again the
> bond stretch being appeared during rest of the simulation and at the end
> I got the final trajectory with some long bond stretching between some
> residues those moved away from the protein and the rest of the protein.
> Kindly inform me what could be the reason for the long bond stretching?
> Thanks in advance
> Graduate student
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