From: Buddhadev Maiti (bmaiti_at_gsu.edu)
Date: Sun Jan 22 2012 - 22:17:25 CST
Dear Giacomo,
Thank you very much for your all kind of great help. Finally I decided to do umbrella sampling using dihedral angle. I have another question. I would like to print positive value of dihedral angle in us1.colvars.traj, could you please reply me what kind of option do I need to put in namd configuration file.
Have a nice day,
Thanks,
Maiti
covarsconfig:
Colvarstrajfrequency 100
Colvarsrestartfrequency 100
colvar {
name us
dihedral {
group1 {
atomnumbers { 3639 3640 3642 3644 3645 3646 3648 3649 }
}
group2 {
atomnumbers { 3634 3636 3637 3650 3652 3655 3656 3657 3658 3659 }
}
group3 {
atomnumbers { 3663 3665 3666 3682 3684 3687 3688 3689 3690 3691 }
}
group4 {
atomnumbers { 3668 3669 3671 3672 3673 3674 3678 3677 3680 3681 }
}
}
}
harmonic {
colvars us
centers -1.70350780500746e+02
forceConstant 10.0
}
us1.colvars.traj:
# step us
0 -1.78341424821100e+02
100 -1.78341417695444e+02
200 -1.78341427134217e+02
300 -1.78341453149846e+02
But I like to print this way:
# step us
0 1.78341424821100e+02
100 1.78341417695444e+02
200 1.78341427134217e+02
300 1.78341453149846e+02
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