On Fri, Apr 22, 2016, Nikolay N. Kuzmich wrote:
>
> after starting XLEaP and loading ff14SB force field parameters by
>
> $AMBERHOME/bin/xleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff14SB
>
> I have specified the recommended parameters for monovalent ions in TIP3P
> water (12-6-4 set) by Li, Song and Merz in the command line:
>
> frcmod.ions1lsm_1264_tip3p
>
> when trying to save the solvated DNA the parameter file could not be saved
> again.
This is not enough information for others to be of much help. As Bill
already pointed out, saying you did something "at the command line" is
ambiguous. Furthermore, you need to look carefully for errors in the leap log
files (and post the leap output if you can't figure it out).
There are lots of reasons LEaP might not save a prmtop file; many have nothing
to do with the ion parameters. So it's vital that you provide detailed
information about exactly what you did, and exactly what the error messages
were.
...dac
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Received on Fri Apr 22 2016 - 11:00:04 PDT
