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VV2 Dynamics
#38149 01/12/21 10:39 PM
Joined: Dec 2020
Posts: 3
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cosmoshy Offline OP
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cosmoshy
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Joined: Dec 2020
Posts: 3
Hi,

1. I wanted to know if it's possible to use the DOMDEC feature with the VV2 integrator?

2. When trying to write trajectories in XYZ format with VV2 dynamics, it seems that nothing is written to the xyz file.

Code
open unit 20 write card name restart.res
open unit 60 write card name traj.xyz
open unit 50 write file name traj.dcd

DYNAmics -
 start vv2 -
 timestep 0.0001 nstep 100000 nprint 1000 -
 iunwrite 20 isvfrq 100000 -
 IUNCRD 50 NSAVC 200 IUNXYZ 60 NSAVX 200 MXYZ 1 -
 iasors 1 iasvel 1 iscvel 0 -
 FIRSTt 300.0 FINALt 300.0 -
 IPRFRQ 10000 NTRFRQ 1000 ECHECK 100.0


Thanks
Re: VV2 Dynamics
cosmoshy #38150 01/12/21 11:17 PM
Joined: Sep 2003
Posts: 8,532
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39 03 48 N, 77 06 54 W
rmv Online Content
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rmv
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39 03 48 N, 77 06 54 W
DOMDEC only supports the LEAPfrog Verlet integrator.

I don't have any answer for the VV2 and XYZ problem, it's not something I've done.

Rick Venable
computational chemist

Moderated by  BRBrooks, lennart, rmv 

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