---------------Restrain atoms --------------- restrain = { atom = "asl:(chain.name A) AND (atom.ptype CA)" force_constant = 10.0 } constraining protein CA or backbone is of great use when MD is producing based on homology models. ---------------Extract trajectory ----- ...
Installation: A) Install MPI. B) Make sure that the mpi compilers (mpicc?) are in the path visible to SCons; if they don't install to the standard place that the normal user can see, then you can try going into rosetta_source/tools/build and copying th ...
Configure the schrodinger.hosts in /home/user/.schrodinger folder 1. with multiple nodes in the same host name: 32a host: myhost queue: PBS qargs:&n ...