#Villin headpeace (a small protein) in a truncated octahidralt water box
#
#Modar should 100% reproduce the result by CHARMM for this test,
#since Modar shares the same pressure and temperature coupling
#approach for this case.
#
#Run charmm test by follow command, 
#for CHARMM version >=C36, charmm should be run 
#with option -prevrandom  to used old random number generator
#
./charmm -prevrandom < charmm_npt.inp > charmm_npt.out
#
#for CHARMM version <C36
#
./charmm <charmm_npt.inp > charmm_npt.ou
#
#
#Run modar
./modar -nobak modar.inp npt=1 
#
go.sh (go.bat for MS Windows)
#"go.sh" is a batch command to run tests for all combination of
#integrator, ensemble and temperature coupling 
#available currently in Modar.
#The final step potential of system shold be:
#
# 58232.15646 kcal/mol  for Leapfrog, NPT 
# 58378.22778 kcal/mol  for Leapfrog, NVT with Langevin thermostat 
# 58168.68965 kcal/mol  for Leapfrog, NVT with Berendsen thermostat
# 58604.02119 kcal/mol  for Leapfrog, NVT with Nose-Hoover thermostat
# 57853.16660 kcal/mol  for Leapfrog, NVE
# 57853.16660 kcal/mol  for VV, NVE
# 59036.26697 kcal/mol  for VV, NVT with Berendsen thermostat
# 59867.31308 kcal/mol  for VV, NVT with Nose-Hoover thermostat
#
#If got any differnet value, it means you meet a bug,
#please contact us and report us your platform information
#as detail as possible to help us to locate the bug.
#
#Whenever you made some change to code, 
#please run this test first.
 
