[gmx-developers] Calling do_steep from within do_md integrator

[Andrew AbiMansour]

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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