Liu Shiyong wrote:
-------------------------------------------------------
Program grompp, VERSION 4.0.2
Source code file: grompp.c, line: 150
Fatal error:
atoms 1 and 2 in charge group 1 of molecule type 'Protein_A' are in
different energy groups
-------------------------------------------------------
Check your structure to make sure you are using the right coordinate file.
Try to *not* delete every other group in the index file. Just because you don't
need these groups in your energygrps does not mean they are not necessary for
other functions.
-Justin
"Can someone please tell Icarus that he's not the only one falling from
the sky?" (Urban Dance Squad)
:-) G R O M A C S (-:
GROningen Mixture of Alchemy and Childrens' Stories
I checked the a.ndx
[ System ]
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
[ chAANDB_&_!H* ]
1 5 6 7 8 9 10 11 12 14 15 16 17 18 19
23 24 25 26 27 28 29 30 31 32 34 35 36 37 38
[ chC_&_!H* ]
2571 2575 2576 2577 2578 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589
2590 2591 2592 2593 2594 2595 2597 2598 2599 2600 2601 2602 2605 2606 2607
--
Shiyong Liu
Postdoc
center for bioinformatics in the university of kansas
Lab: (785)864-1962
Email: sy...@ku.edu <mailto:sy...@ku.edu> (shiyong...@ku.edu
<mailto:shiyong...@ku.edu> or liushiy...@ku.edu <mailto:liushiy...@ku.edu>)
Homepage: http://www.people.ku.edu/~syliu
Lab: http://vakser.bioinformatics.ku.edu/people
Phone: (785) 864-1962
------------------------------------------------------------------------
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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