[gmx-developers] Calling do_steep from within do_md integrator

Mark Abraham mark.j.abraham at gmail.com
Sat Feb 7 12:54:08 CET 2015


Probably you are over- or under-managing periodic boundaries and/or domain
decomposition. I would think you should refactor out of do_steep exactly
the part you need, since it's not designed to be a callable utility
routine. For example, you probably don't want it to ever call


On Sat, Feb 7, 2015 at 7:15 AM, Andrew AbiMansour <anabiman at umail.iu.edu>

> Hi,
> I would like to call the integrator function do_steep() from within
> do_md(). I modified some constraints parameters in t_inputrec before
> passing all the arguments supplied to do_md() by the user to do_steep().
> This simple approach, however, does not work and GROMACS crashes
> complaining about a charge group moving too far. The coordinates seem to
> change by several nano meters over a single SD step. What is this
> happening? and Do you have any suggestions on how to implement this right?
> Thanks
> *Andrew Abi-Mansour*
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