regarding PME grid setting problem

From: amit banerjee (amit_informatics_at_yahoo.com)
Date: Sun Jan 04 2015 - 18:31:44 CST

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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

• application/octet-stream attachment: SK3_wb_eq.conf

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