Rattle algorithm Constraint failure - Reg

From: Mani Kandan (manikandand5110_at_gmail.com)
Date: Fri Sep 07 2018 - 05:46:59 CDT

Dear all,

                         My simulation box has a size of 46x502x1502 A,
where vacuum has a size of 46*452*502 A . Reaming box is filled with
electrolyte and my membrane. When I am running NPT simulation, I am getting
the following error:

ERROR: Constraint failure in RATTLE algorithm for atom 433303!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.

                        Same system, When I am running with NVT simulation,
it is running very well. Kindly help to resolve this issue. I want to run
NPT simulation.

With Regards,


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