Hello,
You can edit the file mm_pbsa_createinput.pm and find where the PB input
file is written (search for &pb), and add the fillratio=# to the namelist.
Alternatively, the python script MMPBSA.py (see
http://ambermd.org/tutorials/advanced/tutorial3/py_script ) allows you to
specify fillratio in the mmpbsa input file.
Good luck!
Jason
2010/8/12 pxq <pangxueqintea.yahoo.com.cn>
> Hello everyone,
>
> When doing mm_pbsa.pl calculation I get the error report:
> PB Bomb in setgrd(): focusing grid too
> large 2
> reset fillratio to a larger number
> 2.000
> So how to change it? Thank you for your kind help
>
> Xueqin
>
>
>
>
> =============================================================================================================
> Pang Xueqin
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379352
> Mobile: 15840973721
> Fax: 0411-84675584
> E-mail: pxq.dicp.ac.cn
> http://english.dicp.cas.cn/
>
> =============================================================================================================
>
> __________________________________________________
> ¸Ï¿ì×¢²áÑÅ»¢³¬´óÈÝÁ¿Ãâ·ÑÓÊÏä?
> http://cn.mail.yahoo.com
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 12 2010 - 08:30:10 PDT
