Dear Justin
Thanks a lot.
will definitely do it.
warm regards
On Sun, Aug 18, 2013 at 10:53 AM, Musharaf Ali skmali...@gmail.com wrote:
Dear Justin
Again thanks. Actually the problem arises in the running of pdb2gmx of pdb
file of crown ether. I have generated the pdb file from xyz
, Justin Lemkul jalem...@vt.edu wrote:
On 8/16/13 10:50 PM, Musharaf Ali wrote:
Hi
could somebody help how to generate grow file from xyz coordinates
specially for crown ether type molecules.
The specifications of the .gro format are described here:
http://manual.gromacs.org/**online
can directly used for pdb2gmx or
i have to change the LIG temr to OPLS force field term. If you can guide
here then the problem will be sorted out.
warm regards
SMA
On Sat, Aug 17, 2013 at 8:33 PM, Justin Lemkul jalem...@vt.edu wrote:
On 8/17/13 10:58 AM, Musharaf Ali wrote:
Thank You
Hi
could somebody help how to generate grow file from xyz coordinates
specially for crown ether type molecules.
Here the xyz coordinates are attached for 18-crown-6. Thank in advance.
Regards
New learner
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