Molecular Dynamics and ISYM
Posted: Wed Nov 07, 2007 3:14 pm
Hi!
I have performed several MD runs, but unfortunately, the ISYM-flag was not set, i.e. the default ISYM=2 was used. Now, I wonder if this has affected my PT melting curves? I mean, if the symmetry is there, will it be harder to melt, i.e. is more temperature needed?
Regards,
L.K.
I have performed several MD runs, but unfortunately, the ISYM-flag was not set, i.e. the default ISYM=2 was used. Now, I wonder if this has affected my PT melting curves? I mean, if the symmetry is there, will it be harder to melt, i.e. is more temperature needed?
Regards,
L.K.