[gmx-users] Atomtype 1
Justin A. Lemkul
jalemkul at vt.edu
Sun Jun 3 15:19:51 CEST 2012
On 6/3/12 9:16 AM, xi zhao wrote:
> I use Ultraedit to produce new part and paste the files; we add a residue name
> and corresponding atom type and interaction parameters
Having never used a commercial text editor, I don't know if its integrity. What
happens if you use a different editor, like vi/emacs (Linux/Mac) or Notepad
(Windows)? What operating system are you using?
The only times I've had pdb2gmx die when reading atom types are when the line
endings are bad, so I would strongly suspect this is your issue.
> --- *12年6月3日，周日, Justin A. Lemkul /<jalemkul at vt.edu>/* 写道：
> 发件人: Justin A. Lemkul <jalemkul at vt.edu>
> 主题: Re: [gmx-users] Atomtype 1
> 收件人: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> 日期: 2012年6月3日,周日,下午8:46
> On 6/3/12 8:24 AM, xi zhao wrote:
> > Dear gmx-users:
> > I add a new residue in *rtp ,according to
> > and modified corresponding files :such as atp, hdb , after making a full
> copy of
> > the installed forcefield in woring diectory.
> > When pdb2gmx_d
> > appeared "
> > All occupancies are one
> > Opening force field file ./amber99sbr.ff/atomtypes.atp
> > Atomtype 1"
> > Please give me suggestions
> Did the program hang here? Did it crash? What modifications did you make,
> and to what files? Are you using a plain text editor that properly treats
> -- ========================================
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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