Several issues (possible bugs) in REST2 - soluteScalingFile & langevinTemp

From: Aravinda Munasinghe (aravinda1879_at_gmail.com)
Date: Tue Jan 15 2019 - 15:31:04 CST

Dear NAMD users,
In my recent attempt to use REST2 in namd2.13 I found following two
problems.
1. Though I define soluteScalingFile in my common conf file, when
namd getting executed, it looks for scaling solute atoms in the default
file which is the coordinate file
"Info: Reading solute scaling data from file: coordinate PDB file (default)"
2. Though lengevinTemp defined in the "aaqaa3_rest2_base.namd", when you
execute namd, you get the error for having multiple langevinTemp
definitions. (commenting the langevinTemp removes the error.
Thank you,
Best regards,

-- 
Aravinda Munasinghe,

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