Hi everyone,
As I wrote earlier that I am not getting the
outputs(topology and coordinate files) of my pdb file of a modified residue
by running XLeap despite of creating parameter(frcmod) and library (.lib
) files.I have attached all three files with this mail. Please help
someone.
On Tue, Sep 6, 2011 at 5:48 AM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Sep 05, 2011, madhumita das wrote:
>
> > I want to get topology and co ordinate files of a modified residue.In
> order
> > to this I have made frcmod and .lib(using Xleap) file for the modified
> > residue of cysteine named as CYP,but after loading the force-field file
> and
> > CYP.lib file whenever I go to load the pdb file,leap gives the result
> that
> > none of the atoms are present in the residue template and thus at the
> time
> > of saving topology file fatal errors come as none of the atoms has any
> known
> > atom type.
>
> We need details. The most common reason for problems like this is that the
> atom or residue names in the PDB file don't match those in the .lib file.
> But without more information, I'm just guessing.
>
> ....dac
>
>
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Received on Mon Sep 05 2011 - 23:30:02 PDT
