[gmx-developers] Calling do_steep from within do_md integrator

Andrew AbiMansour anabiman at umail.iu.edu
Sat Feb 7 07:16:02 CET 2015


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?


*Andrew Abi-Mansour*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150207/db7c5f50/attachment.html>

More information about the gromacs.org_gmx-developers mailing list