On Wed, Feb 19, 2014, Saeed Nasiri wrote:
>
> 1) what is ' ... RESTARTED DUE TO LINMIN FAILURE ...' ?
http://ambermd.org/Questions/linmin.html
> 2) what is 'Error: Bad topology file. Sum of ATOMS_PER_MOLECULE does not
> equal NATOM.' ?
This means there are internal inconsistencies in your prmtop file, as noted.
Without knowing more it's not possible to say where they came from, but
you should double-check the procedures you used to make the prmtop file.
> imin=1, ntpr=10000, ntwx=10000, maxcyc=1000000,
These are very large numbers. Consider reducing maxcyc by about two orders of
magnitude.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 19 2014 - 07:30:03 PST
