Hi,
The error was printed because you were using the wrong force field. You
should load *leaprc.constph* instead for Constant pH simulations.
On Thu, Jun 14, 2012 at 11:52 AM, George Tzotzos <gtzotzos.me.com> wrote:
> I am trying to generate a topology file for a low pH MD simulation.
>
> I renamed the HIS, GLU and ASP residues in the starting PDB file to HIP,
> GL4, AS4.
>
> For tleap I'm using leaprc.ff99SB
>
> Loading my protein.pdb file I get, for example,
>
> Unknown residue: AS4 number: 5 type: Nonterminal
> etc.
>
> Trying to save the topology file, generates FATAL errors of the type
>
> FATAL: Atom .R<AS4 7>.A<N 1> does not have a type.
>
> I checked the mail archive and couldn't find anything that could help me
> solve this problem.
>
> Your help will be appreciated
>
> Best regards
>
> George
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--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Thu Jun 14 2012 - 10:00:03 PDT
