AMBER Archive (2008)

Subject: Re: AMBER: sleap - TER-card

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 26 2008 - 20:19:01 CDT

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

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