>My addles.in is as follow:
>file rprm name=(in.prmtop) read
>file rcrd name=(in.inpcrd) pack=2 read
>file wprm name=(neb.prmtop) wovr
>file wcrd name=(neb.inpcrd) wovr
>action
>~ use original mass
>omas
>pimd
>~ make 30 copies of atom 1 to 22 (the whole system)
>spac numc=30 pick #prt 1 22 done
>*EOD
> I prepared all of the document as the tutorial5. I think there should
be no
>problem.
> Meanwhile,I repeated the tutorial 5 with deleting the last residue of
the struct1.pdb and struct2. I found >it stopped with the same err:"forrtl:
severe (71): integer divide by zero.''
If you deleted the last residue then it will no longer have 22 atoms - you
would need to change the addles.in file to reflect the correct number of
atoms which would now be 16 - so #prt 1 22 ----> #prt 1 16
I am guess the same problem is present with your own system, you have the
number of atoms that addles should copy set incorrectly.
Good luck,
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Sun May 18 2008 - 06:07:11 PDT
