Leapfrog + MTTK silently produced a .tpr that is probably broken;
certainly the documentation only states support for Velocity-verlet
integrators.
Added note about deprecation and planned removal of MTTK + constraints.
Refs #1292
Change-Id: Iec2cf0dd866242735ce04a954e585b2461f6e701
}
}
}
+ else
+ {
+ if (ir->epc == epcMTTK)
+ {
+ warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
+ }
+ }
/* ELECTROSTATICS */
/* More checks are in triple check (grompp.c) */
}
}
+ if (bConstr && ir->epc == epcMTTK)
+ {
+ warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1");
+ }
+
if (ir->LincsWarnAngle > 90.0)
{
sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");