On Wed, Oct 27, 2021, Umesh Roy wrote:
> I'm trying to simulate an unfolded protein in explicit water at 1 bar
>and T = 300K or T > 300K. Minimization is performed successfully. However,
>during heating an I found the following error message
>
>*"Error: an illegal memory access was encountered launching kernel
>kClearForces"*
>
> restraint_wt =500.0,
This is an incredibly high restraint weight, and I suspect that it is
leading to dynamic instabilities. If you really need to run long,
restrained, simulations, consider a restraint weight about 50 to 100 times
smaller.
....dac
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Received on Fri Oct 29 2021 - 14:30:03 PDT
