[gmx-users] Regarding constraints

Apramita Chand apramita.chand at gmail.com
Fri Sep 30 15:23:01 CEST 2016

Dear Gromacs Users,
Can I use LINCS constraints instead of SHAKE algorithm while using
GROMOS53a6 forcefield? Also, if I want to conduct hydrogen bond property
calculations, what should I set the constraint option to in my .mdp file?
I'm having the constraint option as 'h-bond' now. Is it right or should I
change it to 'all-bond'?
In the original GROMOS53a6 paper, the simulations were run as "all bond
lengths constrained using SHAKE algorithm with relative geometric accuracy
of 10-4s".
Please suggest.


More information about the gromacs.org_gmx-users mailing list