Hi everyone,
I am wondering if anyone knows how DL_POLY 4 recalculates new forces in the first stage of VV algorithm. I already read the manual. It mentions that in the first stage of VV algorithm after calculating velocities and coordinates, it needs to recalculate forces based on new coordinates and then calculate new velocities in stage 2. Does the code calculate all forces on one atom (vdw, three body, electrostatic, etc) again in the transition of VV1 to VV2 or something else? I got confused because the manual only mentions f(t+dt) <----- f(t), but it does not explain. I really appreciate if you could help me with that.
Thanks,
Mehdi
Mehdi Zare
Graduate Research Assistant
Chemical Engineering Department
University of South Carolina
Swearingen Engineering Center, Room 2B33
301 Main Street, Columbia SC 29208
Tel. (803) 629 5260
Email: [log in to unmask]
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