AMBER Archive (2004)

Subject: AMBER: error in using AM1-BCC charge by antechamber

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Mon Oct 18 2004 - 23:22:04 CDT

Dear Amber users,
I'm using AM1-BCC charge by antechamber
In Amber7:antechamber -fi gout -i lig.log -o NEV.prepi -fo prepi -c bcc -rn NEV -rf NEV.res -pf y
The error is
Running: /usr/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP ANTECHAMBER_MUL.OUT
/usr/amber7/exe/mopac.sh: line 11: /usr/local/bin/mopac: No such file or directory
Unable to find mopac charges in ANTECHAMBER_MUL.OUT

In Amber8 it works

but in prep file
  30 C13 cx M 29 28 27 1.440 116.694 -21.056 0.13509
  31 H10 h1 E 30 29 28 1.074 115.810 70.956 0.09808
  32 C14 cx M 30 29 28 1.491 116.910 -143.582 -0.11828
  33 H11 hc E 32 30 29 1.075 117.694 0.167 0.07911
  34 H12 hc E 32 30 29 1.076 117.670 -143.420 0.07305
  35 C15 cx M 32 30 29 1.500 59.789 107.507 -0.11920
  36 H13 hc E 35 32 30 1.075 118.925 106.977 0.07336
  37 H14 hc E 35 32 30 1.075 117.525 -107.688 0.08057

The error is

For atom: .R<NEV 1>.A<C13 27> Could not find type: cx
For atom: .R<NEV 1>.A<C14 29> Could not find type: cx
For atom: .R<NEV 1>.A<C15 32> Could not find type: cx
Parameter file was not saved.
        Quit

Best,
　　　　　　　　Xiao He
　　　　　　　　hx_at_itcc.nju.edu.cn
　　　　　　　　　　2004-10-19

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu