AMBER Archive (2006)

Subject: AMBER: Problem about dummy atoms when running antechamber

From: Minwoo Han (daaldamo_at_hotmail.com)
Date: Mon Nov 27 2006 - 03:29:29 CST

Dear Amber users

  

   I ran antechamber to parameterize my molecule consists of 354 atoms.



It is the organic molecule which has long aliphatic branches at one side and molecular



rod with successional phenyl rings.



Next was my antechamber command...



------------------------------------------------------------------------------

 ./antechamber -i nano.mol2 -fi mol2 -o nano.prepin -fo prepi -c bcc -s 2 -nc 0 -j 5 -rn DUM

------------------------------------------------------------------------------



after processing, i could get some messages and nano.prepin file.

messages from antechamber processing was..



------------------------------------------------------------------------------

Running: /usr/local/amber8/antechamber-1.27//exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac -j part

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Running: /usr/local/amber8/antechamber-1.27//exe/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Total number of electrons: 1188; net charge: 0

Running: $AMBERHOME/exe/divcon

Running: /usr/local/amber8/antechamber-1.27//exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /usr/local/amber8/antechamber-1.27//dat/antechamber/BCCPARM.DAT -s 2 -j 1

Running: /usr/local/amber8/antechamber-1.27//exe/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
 Unrecognized atomic name DU58, exit
 Unrecognized atomic name DU59, exit
 Unrecognized atomic name DU04, exit
 Unrecognized atomic name DU47, exit
 Unrecognized atomic name DU48, exit
 Unrecognized atomic name DU53, exit

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
 Unrecognized atomic name DU58, exit
 Unrecognized atomic name DU59, exit
 Unrecognized atomic name DU04, exit
 Unrecognized atomic name DU47, exit
 Unrecognized atomic name DU48, exit
 Unrecognized atomic name DU53, exit
Running: /usr/local/amber8/antechamber-1.27//exe/atomtype -i ANTECHAMBER_PREP.AC0 -o ANTECHAMBER_PREP.AC -p gaff

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
 Unrecognized atomic name DU58, exit
 Unrecognized atomic name DU59, exit
 Unrecognized atomic name DU04, exit
 Unrecognized atomic name DU47, exit
 Unrecognized atomic name DU48, exit
 Unrecognized atomic name DU53, exit

Running: /usr/local/amber8/antechamber-1.27//exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o nano.prepin -rn "DUM" -rf molecule.res

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
 Unrecognized atomic name DU58, exit
 Unrecognized atomic name DU59, exit
 Unrecognized atomic name DU04, exit
 Unrecognized atomic name DU47, exit
 Unrecognized atomic name DU48, exit
 Unrecognized atomic name DU53, exit
The atom number exceeds the MAXATOM, reallocate memory

------------------------------------------------------------------------------



as you see, in nano.prepin file, there were six unrecognized atomic names



I thought that they are dummy atoms which might be treated manually.



but i don't know which atom is correct instead of dummy



and Xleap can't load nano.prepin because of dummy atoms.



Question 1. It's possible to treat dummy atoms manually? then how?



Question 2. Can the antechamber parameterize the unusually long organic molecule

like mine?



Please tell me....T.T



Thanks

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