[gmx-users] Setting up an infinitely hard wall

[Amit Choubey]

Hi everyone,

I am sending this email again hoping for any quick input for my question.



I have been trying to set up an "infinitely" hard potential wall.

I tried to use the available wall options and could not really get it to do
what i needed. I wanted a steep repulsive potential but when i created that,
the system was blowing up, reason being that it requires smaller time step
and i cant afford to have smaller time step.

My idea to overcome this issue is to just reverse the velocity of the
particle whenever it hits the wall. I am not sure if there is any thing in
GROMACS which does this but any suggestions will be very helpful.

If there is nothing set up for something like above, i would like to play
around with the code to figure it out. If this is the case, could somebody
direct me to a starting point.

Thank you
Amit
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