ceste...@unsl.edu.ar wrote:
Hi all:
I´m using gromacs version 4.0.2 and a box type truncated octahedron for
the MD simulation.
I need to analyze hydrogen bonds with solvent (water)insertion.
I used the following command:
g_hbond –f *.xtc –s *.tpr –n *.ndx –num num.xvg –dist *.xvg –ang *.xvg –a
45 –r 0.3 –ins.
I selected acceptor and donor grups and solvent grup.
The problem is that the file num.xvg is the same with direct hydrogen
bonds (without solvent) and the output insert.dat is empty.
Why is this?
I don't think the -ins option has been functional for some time, and (I presume)
it is for this reason that it was removed prior to the 4.5 release.
-Justin
Any help would be appreciated
Carmen
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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