Dear all,
I am using Mesocity DPD and my system containscharge beads. I created Forcefiled for the system and electrostatics was added from the interaction Forcefiled. I got that:
DPD 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.
Then, I followe the steps from example ( Coarse-grained molecular dynamics of a lipid bilayer) for the gemetry optimiztion to relaxing the structure
I got: WARNING Convergence criteria are not satisfied.
Calculation did not reach convergence.
I colud not reach convergence.
My questions:
1. How can I deal with charge system by using DPD?
2. If I need to do gemetry optimiztion how can I reach convergence?
3.For charge syetem, what is the best function form for Van Der Waals ( Soft Harmonic or LJ_12_6)?
I am using Mesocity DPD and my system containscharge beads. I created Forcefiled for the system and electrostatics was added from the interaction Forcefiled. I got that:
DPD 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.
Then, I followe the steps from example ( Coarse-grained molecular dynamics of a lipid bilayer) for the gemetry optimiztion to relaxing the structure
I got: WARNING Convergence criteria are not satisfied.
Calculation did not reach convergence.
I colud not reach convergence.
My questions:
1. How can I deal with charge system by using DPD?
2. If I need to do gemetry optimiztion how can I reach convergence?
3.For charge syetem, what is the best function form for Van Der Waals ( Soft Harmonic or LJ_12_6)?
