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

[Justin Lemkul]

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.

http://mackerell.umaryland.edu/charmm_ff.shtml#charmm

-Justin

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Justin A. Lemkul, Ph.D.
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