[gmx-users] grompp erro
mailmd2011 at gmail.com
Sun Jan 19 21:04:26 CET 2014
thanks a lot for kind reply.
Now I noticed that this comes from the terminal residues after I further
confirmed and repeated it again instead of protonated residues.
I run: pdb2gmx -f mae.pdb -ignh -o test.pdb -ter
Select start terminus type for THR-19
Start terminus THR-19: NH2
Select end terminus type for CYS-322
if I don't add option "-ter", this error doesn't happen.
On 01/19/2014 05:41 PM, Justin Lemkul wrote:
> All of this is critical information that you left out of your original
> post, hence my assumption that your issue could be easily solved.
> When reporting a problem, please be as specific as possible! If there
> is a problem with our latest parameters, we need to fix that, but I
> don't yet have enough information to tell you what's wrong. grompp
> did, however, give you what you need to figure it out. The fatal
> error comes from line 23560 of the topology file. What is on that
> line? What are those atoms and what are their types?
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