Skip to content
Snippets Groups Projects
Commit cf0bc199 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Added regtest for mf_pdb

I put no box info in the first frame so as to check this:
f4ca4c5d.
parent 59e9513c
No related branches found
No related tags found
No related merge requests found
include ../../scripts/test.make
type=driver
arg="--plumed plumed.dat --mf_pdb input.pdb"
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 0.00000
REMARK THIS IS A SIMULATION BOX
MODEL 1
ATOM 1 N SER 189 64.220 109.290 50.970 1.00 0.00
ATOM 2 H1 SER 189 64.120 110.210 51.360 1.00 0.00
TER
ENDMDL
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 0.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 112.765 112.765 112.765 60.00 60.00 90.00 P 1 1
MODEL 1
ATOM 1 N SER 189 64.220 109.290 50.970 1.00 0.00
ATOM 2 H1 SER 189 64.120 110.210 51.360 1.00 0.00
TER
ENDMDL
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 0.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 12.765 12.765 12.765 60.00 60.00 90.00 P 1 1
MODEL 1
ATOM 1 N SER 189 64.220 109.290 50.970 1.00 0.00
ATOM 2 H1 SER 189 64.120 110.210 51.360 1.00 0.00
TER
ENDMDL
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 0.00000
REMARK THIS IS A SIMULATION BOX
MODEL 1
ATOM 1 N SER 189 64.220 109.290 50.970 1.00 0.00
ATOM 2 H1 SER 189 64.120 110.210 51.360 1.00 0.00
TER
ENDMDL
Made with PLUMED t=0.000000
2
0 X 1 6.422 10.929 5.097
0 X 2 6.412 11.021 5.136
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=1.000000
2
0 X 1 6.422 10.929 5.097
0 X 2 6.412 11.021 5.136
11.2764999 11.2764999 7.9736896 0.0000000 0.0000000 0.0000000 0.0000000 5.6382500 5.6382501
Made with PLUMED t=2.000000
2
0 X 1 6.422 10.929 5.097
0 X 2 6.412 11.021 5.136
1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500
Made with PLUMED t=3.000000
2
0 X 1 6.422 10.929 5.097
0 X 2 6.412 11.021 5.136
1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500
DUMPATOMS FILE=out.gro ATOMS=1-2
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment