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
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Mon Jun 27 2011 - 04:00:03 PDT
