Dear all,
Thanks a lot for the help. I have checked with both
prmtop and crd files, looks fine for me... but, to be
sure, I have re-run tleap to generate both files
(using the same protocol). Now, I have another problem
with minimization with sander:
getting new box info from bottom of inpcrd
peek_ewald_inpcrd: SHOULD NOT BE HERE
sigh...anyone can help?
regards,
Yam
--- Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Yam,
>
> > I encounter this problem when I run sander for
> water
> > relaxation,
> >
> > Error: ifbox=2 in prmtop but angles are not
> correct
> >
> > *** input error(s)
> >
> > Anyone encounter this problem before? Please help.
>
> This suggests to me that there is either a problem
> with either your prmtop
> file or the inpcrd file. Are the two consistent?
> I.e. the prmtop was created
> for a periodic system but the inpcrd file has no box
> information etc?
>
> If you can post your prmtop file, inpcrd file and
> mdin file it would make it
> much easier to investigate. Before you do that
> though check how the prmtop
> and inpcrd files were created to ensure they are
> consistent.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel: +1 858 784 8889 | EMail:-
> ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on
> request |
>
> Note: Electronic Mail is not secure, has no
> guarantee of delivery, may not
> be read every day, and should not be used for urgent
> or sensitive issues.
>
>
>
-----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to
> majordomo.scripps.edu
>
__________________________________
Yahoo! Music Unlimited
Access over 1 million songs. Try it free.
http://music.yahoo.com/unlimited/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Oct 11 2005 - 10:53:00 PDT
