AMBER Archive (2004)

Subject: RE: AMBER: sander.QMMM on Mac

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Nov 26 2004 - 19:56:56 CST

Dear Justin,

> “°RROR IN OPNFIL -- CANNOT OPEN UNIT 8 FILE _˶|||#x8_at_H
> ERROR IN OPNFIL -- CANNOT OPEN UNIT 77 FILE ¶øˇ!ˇ†

Please try the following and let me know how you get on.

1) Apply bugfix.13 and bugfix.26 to your amber src tree.

2) Replace $AMBERHOME/src/divcon/divcon.h with the attached divcon.h

3) Completly recompile amber 8. (Make sure you do a make clean in $AMBERHOME/src before making.)

4) Ensure you have a divcon.in file in the directory in which you are running your simulation - see $AMBERHOME/test/qmmm/standard for an example. Or http://www.rosswalker.co.uk/tutorials/amber_workshop/Tutorial_Six/index.htm.

5) Re-run your simulation and then contact me to let me know how it worked. If you have problems please send me all your input and output files and as much info (error messages etc) as you can.

All the best
Ross

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 |
| EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |


  • application/octet-stream attachment: bugfix.13

  • application/octet-stream attachment: bugfix.26

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