On Sat, Feb 21, 2026, Mandar Kulkarni via AMBER wrote:
>
>Thanks for your reply, getting namelist error after adding missing comma
>and scee=1.2,scnb=2.0, entries.
>
>
>
>EM with minimization
>&cntrl
>imin=1, ! energy minimization
>maxcyc=1000, ! max cycles
>ntmin = 0, ! Full conjugate gradient minimization
>nmropt=1, ! NMR-like restraints for dihedral
>ntpr = 10, ! print energy information every 10 steps
>ntb = 0, ! zero periodicty and PME is off
>cut = 999.00, ! effectively infinite cutoff
>scee=1.2,scnb=2.0,
>/
Note that scee and scnb are not part of the &cntrl namelist. So, of course
you will get an error.
You can use ParmEd (see chapter 15 of the Amber Reference Manual) to control
these variables. But since 1.2 and 2.0 are the default values, I'm not
seeing immediately why you need to reference them.
...hope this helps....dac
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Received on Sun Feb 22 2026 - 15:00:02 PST
