Fixed virial contribution from PLUMED

      echo ERROR passing forces from PLUMED back to LAMMPS

fi

# Nothing from here works

# Now try to simply increase the size of the box by applying a moving restraint on the volume

$LAMMPS < in.peptide-plumed-expand

# Now run calculations to test virial

$LAMMPS < in.peptide-plumed-npt

$LAMMPS < in.peptide-plumed-npt2	

nlines=`paste plmd_volume_with_restraint plmd_volume_without_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l`

if [ "$nlines" -gt 0 ] ; then

      echo ERROR passing virial from PLUMED back to LAMMPS

fi

# Nothing from here works

# Now run calculations to check forces on energy

$LAMMPS < in.peptide-plumed-engforce-ref

$LAMMPS < in.peptide-plumed-eng-force-plumed

# Solvated 5-mer peptide

units		real

atom_style	full

pair_style	lj/charmm/coul/long 8.0 10.0 10.0

bond_style      harmonic

angle_style     charmm

dihedral_style  charmm

improper_style  harmonic

kspace_style	pppm 0.0001

read_data	data.peptide

neighbor	2.0 bin

neigh_modify	delay 5

timestep	2.0

group		peptide type <= 12

group		one id 2 4 5 6

group		two id 80 82 83 84

group		ref id 37

group		colvar union one two ref

fix		1 all npt temp  275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1

fix		2 all plumed plumedfile plumed-expand.dat outfile p.log

#dump		1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz

#dump_modify 1 sort id

thermo_style	custom step temp etotal pe ke epair ebond f_2

thermo		10

dump            dd all xyz 10 lammps.xyz

variable        step equal step

variable        pe equal pe

dump            mq all custom 200 mq_lammps id mass q 

run		101

v: VOLUME 

r: MOVINGRESTRAINT ARG=v KAPPA0=100. AT0=20 AT1=30 STEP0=0 STEP1=100

PRINT ARG=v,r.* FILE=expanding

vv: VOLUME

PRINT ARG=vv FILE=plmd_volume_without_restraint

PRINT ARG=vv FILE=plmd_volume_without_restraint FMT=%8.5f

vv: VOLUME

RESTRAINT AT=0.0 ARG=vv SLOPE=-60.221429

PRINT ARG=vv FILE=plmd_volume_with_restraint

PRINT ARG=vv FILE=plmd_volume_with_restraint FMT=%8.5f