[gmx-users] Error in NPT simulation
jalemkul at vt.edu
Tue May 29 21:13:32 CEST 2018
On 5/29/18 3:11 PM, Nagasree Garapati wrote:
> Dear all
> I am getting following error while running NPT simulation.
> I did energy minimization and NVT simulations, which ran successfully but when I proceed to NPT simulation, I am getting below error.
> Step 142, time 0.284 (ps) LINCS WARNING
> relative constraint deviation after LINCS:
> rms -nan, max 0.003869 (between atoms 33 and 76)
> bonds that rotated more than 30 degrees:
> atom 1 atom 2 angle previous, current, constraint length
> Segmentation fault (core dumped)
> Not sure, what could be the reason for error.
> Any thoughts ?
If you need more detailed guidance, you'll have to be more specific
about what you're doing. There are any number of things that could be
going wrong (inadequate equilibration, inappropriate .mdp settings,
unstable custom topology, etc).
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users