[gmx-users] six member ring won't stay flat

Justin Lemkul jalemkul at vt.edu
Thu Jan 18 15:05:41 CET 2018

On 1/18/18 9:04 AM, MD wrote:
> On Thu, Jan 18, 2018 at 8:48 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 1/18/18 8:46 AM, MD wrote:
>>> I have a question related to charmm. Does charmm have a name/structure
>>> chart for all the parametrized molecules? I want to borrow some parameters
>>> info from those molecules but often I can't quickly figure out what they
>>> are.
>> Not in one places, but every CHARMM RTF and stream file contains an ASCII
>> drawing and full name of every species in the residue entries.
>> -Justin
> ​Justin, the CHARMM forcefield I downloaded has a folder of files including
> merged.rtp, ffbonded.itp... but I didn't see any rtf file or any file that
> has ASCII drawings. I am sure I am missing something obvious here. Do you
> mind giving me a quick link/example please?

You need to be looking at the CHARMM files, not GROMACS files.




Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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