On 9/20/12 8:00 PM, Elie M wrote:
Dear all,
I am trying to use editconf to produce a .GRO file from an .XYZ file but I am
getting the following error:
"Program editconf, VERSION 4.0.5Source code file: futil.c, line: 330
File input/output error:S54NONSOLV.xyz.gro"
Some of the input file is:46S54 NONSOLVATED POLYMERC 5.337500001
-1.902900000 0.000000000C 5.750000001 -2.617400000 0.000000000S
5.197900001 -3.230500000 0.000000000C 4.444300001 -2.894900000
0.000000000C 4.530500001 -2.074400000 0.000000000C
3.015300000 -2.894900000 0.000000000C 3.729800000 -3.307400000
0.000000000C 3.729800000 -4.132400000 0.000000000C 3.015300000
-4.544900001 0.000000000C 2.300800000 -4.132400000
0.000000000C 2.300800000 -3.307400000 0.000000000.......
The XYZ format is right. Is it that editconf cannot read .XYZ files although I
understood otherwise..
A closer look at the code indicates that .xyz files are only read in certain
circumstances, but I haven't looked closely. The fatal error indicates quite
clearly that .xyz files are not accepted, since editconf appends a .gro
extension to your file name.
-Justin
--
========================================
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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