On 10/22/18 1:45 PM, Dan Gil wrote:
Hello,
I am wondering if it is valid to use different force constant (k) values
between samples for umbrella sampling.
It seems that gmx_wham accepts different k values in a set, but I wanted to
make sure this is OK. Should I be wary of any artifacts with
Hello,
I am wondering if it is valid to use different force constant (k) values
between samples for umbrella sampling.
It seems that gmx_wham accepts different k values in a set, but I wanted to
make sure this is OK. Should I be wary of any artifacts with these
simulations?
Best Regards,
Dan
