I found this useful on more than one occasion, so that might be included in the repo.
Basically, with this implementation, if one passes the flag -soft to initram.sh, the 2nd energy minimization is run with soft-core potentials (instead of the full LJ potential). This makes relaxation easier more often than not.
I found this useful on more than one occasion, so that might be included in the repo.
Basically, with this implementation, if one passes the flag
-soft
toinitram.sh
, the 2nd energy minimization is run with soft-core potentials (instead of the full LJ potential). This makes relaxation easier more often than not.