On Mon, Jun 10, 2024, Collin Nisler via AMBER wrote:
>minimization of water/ions holding RNA
> &cntrl
> imin=1, ntx=1, drms=0.01, ntmin=1,
> dielc=1.0, ntrx=1, ntxo=1, nscm=100,
> ntwprt=0, ntb=2, ntp=2,
> irest=0, cut=9.0,
> ntpr=100, ntwx=100, ntwe=100,
> nsnb=10, maxcyc=10000, ncyc=10000,
> ntt=0, ntr=1, scee=1.2, vlimit=20.0,
> restraintmask = ':1-25',
> restraint_wt = 200,
> &end
>Hold RNA fixed
>200
>RES 1 25
>END
>END
The GNU compilers will tell you the exact line on which the error occurred,
or at least recent versions will do that. Otherwise, you have to use divide
and conquer to fine the problem ( which in you case is the variable "scee",
which is not part of the cntrl namelist.
...hope this helps....dac
p.s. Carlos' advice, about trying to modify only the defaults you really want
to change, is another good strategy to use.
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Received on Tue Jun 11 2024 - 09:30:02 PDT
