Issue in reading the soluteScalingFile for REST2

From: GILLET Natacha (
Date: Sat May 16 2020 - 01:56:52 CDT

Dear NAMD users,

I am trying to use REST2 in namd2.13 but I have some issue; in addition
to the definition of the soluteScalingFile issue describe there

- I cannot modify the column even using the soluteScalingCol option. The
program always use the column 4, which I guess corresponds to the
Occupancy one "/Info: Reading solute scaling flags from column: 4"

- If I modified the PDB file with a value of 1.0 of the occupancy column
to mark the atoms for scaling, the calculation crashes after "/Info:
Reading solute scaling data from file: coordinate PDB file (default)/

//Info: Reading solute scaling flags from column: 4/"/

If all the atoms are marked with 0.0, the calculation run but there is
no scaling of the solute (and the exchange occur at each step).

How can I fix this issue?

Thank you,

Best regards

Natacha Gillet


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