Samll updates: Change MD engine input

Author: amruthesht

workshop/sample_simulation/GROMACS/input/input-streaming.mdp

@@ -41,10 +41,10 @@ comm_grps               = SOLU SOLV
 IMD-group               = System
 IMD-version             = 3
 IMD-nst                 = 10
-IMD-time      		= No
+IMD-time      		= Yes
 IMD-coords		= Yes
-IMD-vels		= No
-IMD-forces		= No
-IMD-box			= No
-IMD-unwrap		= No
+IMD-vels		= Yes
+IMD-forces		= Yes
+IMD-box			= Yes
+IMD-unwrap		= Yes
 IMD-energies		= No

workshop/sample_simulation/LAMMPS/input/input-streaming.inp

@@ -39,7 +39,7 @@ fix             mom all momentum 100 linear 1 1 1
 ## IMD settings (version 3, port 8890, trate 10 = send every 10 steps)
 ## https://docs.lammps.org/fix_imd.html
 ## Note: trate is transmission rate (send data every N steps)
-fix             3 all imd 8890 trate 10 version 3 unwrap off nowait on fscale 1.0
+fix             3 all imd 8890 trate 10 version 3 unwrap on time on box on coordinates on velocities on forces on nowait on fscale 1.0
 
 thermo          5000
 thermo_style    custom step time temp press pe ke etotal evdwl ecoul elong ebond eangle edihed eimp vol

workshop/sample_simulation/NAMD/input/input-streaming.inp

@@ -158,16 +158,16 @@ IMDsendPositions        yes
 # IMDsendEnergies -- sending energies and bonded, non-bonded and other contributions
 IMDsendEnergies     no
 # IMDsendTime -- sending time information (time, dt, step)
-IMDsendTime        no
+IMDsendTime        yes
 # IMDsendBoxDimensions -- sending box dimensions (lattice vectors a, b, c)
 # If box dimensions are not defined, default unit box is sent
-IMDsendBoxDimensions       no
+IMDsendBoxDimensions       yes
 # IMDsendVelocities -- sending velocities of entire system
-IMDsendVelocities       no
+IMDsendVelocities       yes
 # IMDsendForces -- sending forces on all atoms
-IMDsendForces      no
+IMDsendForces      yes
 # IMDwrapPositions -- wrapping positions to box; applicable when IMDsendPositions is yes
-IMDwrapPositions       yes
+IMDwrapPositions       no
 
 # run
 numsteps                500000;             # run stops when this step is reached