i want calculate the aggregate behavior of asphaltene ,and it failed when i set 10 Angstrom as the cutoff ,1fs as the time step。
run the NPT MD ,it cannot work and with this warings:
Warning the calculated value of the energy may not be reliable,
as the charge groups are large relative to the cutoff.
Try reducing the charge group size or use a cutoff of at least 29 Angstroms.
when i change the cutoff for 30 Angstrom,and it failed as well。
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.
although l reduce the time step ,it cannot work 。geometry optimization was run before NPT MD。
wish for your replay