Hello all,
I'm trying to crosslink epoxy-hardener system between two isosurfaces. Actually, I'm trying to do crosslinking in a cell with several layers of graphene at the bottom of the surface, while an epoxy-hardener system is on the top, between two isosurfaces. I used "Crosslink Script" written by Jason DeJoannis. I have to use NVT because I should fix the graphene layers.
The problem is that every time I run the script, I find the following error:
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these in Forcite.Dynamics (function/property "Run") at -e line 2313.
I do the crosslinking procedure at 300 K, decrease the polymer density (from 1.15 to 0.9), decrease NVT time and apply no annealing.
Do you have any idea what should I do to solve this problem??
Thank you.
Bests,
Karan
I'm trying to crosslink epoxy-hardener system between two isosurfaces. Actually, I'm trying to do crosslinking in a cell with several layers of graphene at the bottom of the surface, while an epoxy-hardener system is on the top, between two isosurfaces. I used "Crosslink Script" written by Jason DeJoannis. I have to use NVT because I should fix the graphene layers.
The problem is that every time I run the script, I find the following error:
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these in Forcite.Dynamics (function/property "Run") at -e line 2313.
I do the crosslinking procedure at 300 K, decrease the polymer density (from 1.15 to 0.9), decrease NVT time and apply no annealing.
Do you have any idea what should I do to solve this problem??
Thank you.
Bests,
Karan
