The following is my pbsa_com.1.out file.Is this related to my input file,
why does MM=1 work with results on gas phase energies
-------------------------------------------------------
Amber 9 PBSA Scripps/UCSF 2006
-------------------------------------------------------
| Run on 06/26/2011 at 23:17:31
[-O]verwriting output
File Assignments:
| MDIN: pbsa.in
| MDOUT:
p4g_com.1.out
|INPCRD: ./p4g_com.crd.1
| PARM: /p4
|RESTRT:
restrt
| REFC:
refc
| MDVEL:
mdvel
| MDEN:
mden
| MDCRD:
mdcrd
|MDINFO:
mdinfo
|INPDIP:
inpdip
|RSTDIP:
rstdip
Here is the input file:
File generated by mm_pbsa.pl. Using
PB
&cntrl
ntf = 1, ntb =
0,
igb = 10, dielc =
1.0,
cut = 999.0, nsnb =
99999,
scnb = 2.0, scee =
1.2,
imin = 1, maxcyc = 0, ntmin =
2,
&end
&pb
epsin = 1.0, epsout =
80.0,
istrng = 0, radiopt =
0,
sprob = 1.4, space =
0.5,
maxitn = 1000, npopt =
1,
cavity_surften = 0.0072, cavity_offset =
0.00,
npbverb=
1
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
|
Flags:
Unit 8 Error on OPEN: /p4g/
On Mon, Jun 27, 2011 at 6:41 AM, Bill Miller III <brmilleriii.gmail.com>wrote:
> What error message is in the pbsa output files: pbsa_com.1.out ? That
> should
> be where a more message is present.
>
> -Bill
>
> On Sun, Jun 26, 2011 at 11:29 PM, John S <s.john634.gmail.com> wrote:
>
> > Dear Amber users,
> > I am using Amber 9 for mmpbsa calculations (mm_pbsa.pl ), for MM =1, I
> > get
> > no errors whereas when I use PB=1 MM=1 , it gives the following error .Is
> > this related to my input files or something to do with the installation
> > .Please let me know
> >
> > Unit 8 Error on OPEN: /p4g/
> > /usr/local/apps/amber9/exe/pbsa -O -i pbsa.in -o pbsa_com.1.out
> -c
> > ./p4g_com.crd.1 -p /prep/p4g.prmtop not successful
> >
> >
> > my pbsa.in file is as below
> >
> > &cntrl
> > ntf = 1, ntb = 0,
> > igb = 10, dielc = 1.0,
> > cut = 999.0, nsnb = 99999,
> > scnb = 2.0, scee = 1.2,
> > imin = 1, maxcyc = 0, ntmin = 2,
> > &end
> > &pb
> > epsin = 1.0, epsout = 80.0,
> > istrng = 0, radiopt = 0,
> > sprob = 1.4, space = 0.5,
> > maxitn = 1000, npopt = 1,
> > cavity_surften = 0.0072, cavity_offset = 0.00,
> > npbverb= 1
> > &end
> >
> > p4g_com.all.out
> >
> > MM
> > GB
> > PB
> > MS
> > 1
> > BOND = 27.1075 ANGLE = 525.9645 DIHED =
> > 565.9391
> > VDWAALS = -25.4483 EEL = 0.0000 EGB =
> > 0.0000
> > 1-4 VDW = 137.9756 1-4 EEL = 0.0000 RESTRAINT =
> > 0.0000
> > surface area = 4322.1199
> >
> > Thanks
> > John
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Jun 27 2011 - 20:00:03 PDT
