On 11/1/12 1:23 PM, bipin singh wrote:
Thanks for your response. Hope to see this feature in upcoming GROMACS
release. Before that, could it be possible to get the modified code in the
user contribution section, it may be useful for many GROMACS users.
If someone writes the code, certainly. Gromacs is a user-driven community,
after all :)
If there is a feature you want, file a feature request on redmine.gromacs.org,
otherwise no one is likely to pay much attention to it, as other, much larger
changes are ongoing.
-Justin
On Thu, Nov 1, 2012 at 4:39 PM, Erik Marklund <er...@xray.bmc.uu.se> wrote:
31 okt 2012 kl. 13.43 skrev Justin Lemkul:
On 10/31/12 6:02 AM, bipin singh wrote:
Hello all,
Is there any way to calculate fraction of native contacts during the
simulation in gromacs. I searched the archives but didn't found any
significant clue.
At present, there is no way to do this. Likely one could modify the
g_mindist code to do this - it would be a very nice feature.
If one could get the -sel option of g_hbond to work again then you would
get such information with -contact.
Erik
-Justin
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Virginia Tech
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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