Dear amber users:
I am trying to prepare prepi file with antechamber from gaussian output file,
antechamber -fi gout -fo prepi -i ligand.log -o ligand.prepi -c resp -nc 4
but I got this message:
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the bond number exceeds MAXBOND, reallocate memory automatically
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the number of the ESP exceeds the MAXESP(20000),extend the size and
reallocate the memory automatically
Info: the number of the ESP exceeds the MAXESP(30000),extend the size and
reallocate the memory automatically
but when I check the ligand.prepi file prepared by antechamber after this
warning, it seems no problem,
does this mean I can totally negelect the warning?
Thank you in advance for any help
---------------------------------------------
Bauvais Cyril
Doctorant en Chimie Informatique et Theorique
ITODYS
1, rue Guy de la Brosse
75005 - Paris
00(33)1-44.27.68.21
bauvais.itodys.jussieu.fr
---------------------------------------------
-------------------------------------------------
This mail sent through IMP: ds10.itodys.jussieu.fr
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun May 21 2006 - 06:07:04 PDT
