Hello everyone,
I am trying to get partial charge with resp in antechamber. But no file given out when running "espgen -i new.out -o new.esp ", while it is ok running "antechamber -i g98.out -fi gout -o sustiva.ac -fo ac". and "respgen -i new.ac -o new.respin1 -f resp1"
My Gauss input is "#P HF/6-31G* Geom=check SCF=Tight Pop=MK IOp(6/33=2)"
I refer to the prevous mailist, and someone suggest "check if your esp points are more than the double esp[number][4] in espgen.c which is available in src/antechamber. If so modify the number with larger number and recompile antechamber. " Still I do not know which parameter to change...
Do you have any suggestions ?
Best regard
================================================================
Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: +86-411-84379352 Fax: +86-411-84675584
http://www.english.dicp.ac.cn/
=================================================================
___________________________________________________________
好玩贺卡等你发，邮箱贺卡全新上线！
http://card.mail.cn.yahoo.com/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 04 2009 - 01:08:59 PDT
