Дмитрий Егоров wrote:
Dear Gromacs list members,
I just have problem with using some tools included in the Gromacs.
First, g_rdf probably incorrectly compiled under gcc-4.1.x. At least I got freezed on
zero frame reading binary of the program in 3 cases : in SuSe-10.1 by my own compilation,
Debian 4.0 "Etch" - in my own compilation and also in precompiled package
delivered within this Debian release. GCC-3.4 gives normally reading binary, but options
-b -e probably work incorrectly - for 50 ps simulation frames upper 40.1 ps are
unaccecible. Why?
this has probably been fixed in CVS as well.
When I use genbox separately for two -vdwd of 0.18691 and 0.19689 in same tip3p
box I get may be strange difference in cut-offs - 0.33 in first case and
0.59067 - in second. Is it all right?
I don't understand what the problem is.
And just another theme. I want obtain box of one ion in the center of
previously equilibrated tip3p box with minimal possible number of deleted water
molecules for subsequent NVT simulation for obtaining most reliable first pics
in rdf ion-OW and ion-HW. What a receipt?
genion ?
Thank you very much for your attention to my problem.
Dmitry Yegorov.
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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