AW: regarding PME grid setting problem

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Jan 05 2015 - 00:48:11 CST

Seems it didn’t recognize your PMEGridSpacing. Maybe there’s an unreadable sign in it. Try to rewrite that line from scratch.

 

Norman Geist.

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von amit banerjee
Gesendet: Montag, 5. Januar 2015 01:32
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: regarding PME grid setting problem

 

Dear NAMD users,

While running a simulation in a water box, I received the following errors:

ERROR: 'PMEGridSizeX' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeX defines: PME grid in x dimension
ERROR: 'PMEGridSizeY' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeY defines: PME grid in y dimension
ERROR: 'PMEGridSizeZ' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeZ defines: PME grid in z dimension

 

My cellbasis vectors and PME details are as follows:

PMEGridSpacing 1.0
# Periodic Boundary Conditions
cellBasisVector1 54.767999649 0. 0.
cellBasisVector2 0. 62.8330001831 0.
cellBasisVector3 0. 0. 48.0599994659
cellOrigin 12.5238265991 4.92923069 19.9100551605

#manual grid definition
#PMEGridSizeX 56
#PMEGridSizeY 64
#PMEGridSizeZ 50

 

Please find the configuration files attached, and suggest me the corrections, as i am guessing some problem in the .conf file.

 

 

Best regards,

 

Amit

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