I am trying to launch an MD simulation with materail studio for a ternary system (amylose, water and urea). The simulation is stopping even after energy and geometry relaxation, long relaxations, small time step and low temperature. What should i do ?
Maybe something is wrong with the initial system structure (very close atoms) and/or velocities of the atoms. How did you produce this mixture? Gulp is very sensible for the first MD steps as the initial velocities are not correlated with the interaction between the particles. Try another force field or MD module of Materials Studio, at least to get an almost equilibrated system.
As Chihaia said it might be something wrong with initial structures. If you send me the file and let me know which FF and module you are using I might be able to help you.
Hello all.
I build the system manually bu constrcuting each chain or molecule and then optimizing it energetically and geometrically
After that i build the system using Amorphous cell construction modules.
The force field that i am using is the COMPASS force field
I've already used the same process fo urea/water and amylose/water and the programm works fine. The problem is there just when i put amylose/urea/water.
Is there a limitation to the size of the system or the length of the chain in such programs ?
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