particle drifting in z-direction while doing abf along the x-axis

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1

Hi, am doing an adaptive biasing force (abf) simulation in which i want to move a particle(main) from distance 40 A to center of the reference particle i,e zero using distancez along axis (1,0,0), as the particle approaches near the reference particle around 30 A distance am seeing that the main particle is drifting along the z-axis. How can i prevent this so that the particle only moves along the x-axis. If I impose distanceXY colvar along (1,0,0) to prevent drift along z-axis will it affect the abf which is intended along x-axis? or is there any other way to do it.

Any help will be appreciated,

Regards,

2

Hi all, am doing an adaptive biasing force (abf) simulation in which I want to move a particle(main) from a distance 40 Å to center of the reference particle i,e. zero using distanceZ along axis (1,0,0), as the particle approaches near to the reference particle around 30 Å distance am seeing that the main particle is drifting along the z-axis. How can i prevent this so that the particle only moves along the X-axis. If I impose distanceXY colvar axis (1,0,0) to prevent drift along z-axis will it affect the abf which is intended along x-axis? or is there any other way to do it.

Any help will be appreciated,

3

Hi Prasad, it’s not entirely clear what you are trying to do. On a general note:

  • distanceXY will not apply forces along the axis (it is completely orthogonal to distanceZ as implied by the name);

  • there will be no forces projected on the distanceZ variable;

  • if you need a cylindrical restraint, set a harmonicWalls bias for distanceXY.

Giacomo