On 1/18/18 9:04 AM, MD wrote:
On Thu, Jan 18, 2018 at 8:48 AM, Justin Lemkul <jalem...@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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Virginia Tech Department of Biochemistry
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