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Hi Jie-rong--
>
> for angles and impropers, these do the same thing. The nonbonded
> interactions also has to be properly configured, and this can get tricky
> if you have multiple conformers within a Simulation.
>
>
> Can you explain more? Do you mean the setting of the following should change
> according to the size of ensemble?
>
> rampedParams.append( MultRamp(0.9,0.78,
> 'command("parameter nbonds repel=VALUE end end")') )
> rampedParams.append( MultRamp(0.004,4.0,
> 'command("parameter nbonds rcon=VALUE end end")') )
>
no. I was instead referring to complicated constraints interactions
statements, and making sure they don't get inadvertently reset.
best regards--
Charles
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