On Thu, Jun 26, 2008, In Hee Park wrote:
> That patch doesn't help for ambpdb to work it out. I am posting
> prmtop/inpcrd (xxx.prmtop/xxx.inpcrd) files for the solvated ligand.
> The pdb structure produced by "savepdb" is also posted (xxx.pdb).
Thanks for creating these. There seems to be a real bug in the prmtop created
by sleap, in the ATOMS_PER_MOLECULE block. I've asked Wei to look into this.
[Wei: the prmtop posted here is another example of the problem.]
...thanks for reporting this...now that we know what is wrong, I don't think
it will be hard to fix, and we'll try to get this into the next release of
AmberTools.
...regards...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jun 29 2008 - 06:07:37 PDT
