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#38149 01/12/21 10:39 PM
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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

cosmoshy #38150 01/12/21 11:17 PM
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rmv Offline
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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

cosmoshy #38213 03/16/21 01:58 PM
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Hi,

How should one get pressure values from NVT simulations using VV2 integrator?

Thanks

cosmoshy #38214 03/16/21 06:39 PM
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rmv Offline
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There's an option intended for viscosity calculations (IUPTEN) that outputs the pressure tensor every integration step, but I'm not aware of a way to print it in the output log every NPRINT steps for NVT.


Rick Venable
computational chemist

cosmoshy #38215 03/16/21 11:10 PM
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The pressure tensor is actually what I need.

Thanks

cosmoshy #38216 03/17/21 01:08 AM
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rmv Offline
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There is more about IUPTEN in pressure.info, esp. the order of the terms in each output record. The feature was added to TPCONTROL more recently.


Rick Venable
computational chemist


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