All you get when you issue this command:
$AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -sp sam-as3mt-sol.top -cp
sam-as3mt.top -rp AS3MT.top -lp sam.top -y sam-as3mtprod9.mdcrd -mc
as3mt-sam-mut1.top -mr as3mt-mut1.top
is:
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using
/home/student/Working/amber12/
cpptraj found! Using /home/student/Working/amber12/
Preparing trajectories for simulation... ?
Anyhow, first put comma after ligand_mask=:328
See what happens and then write again.
Sandra
On Tue, Sep 8, 2015 at 11:13 AM, Asma Abro 28-FBAS/MSBI/F09 <
asma.msbi28.iiu.edu.pk> wrote:
> Dear Sandra,
>
> Now I am giving this input file:
>
> sample input file
> &general
> startframe=1, endframe=50, interval=1,
> receptor_mask=:1-327, ligand_mask=:328
> verbose=1,
> /
> &gb
> saltcon=0.1
> /
> &pb
> istrng=0.100
> /
> &alanine_scanning
> /
>
> And still the files are same. No improvement in results. Can you please
> suggest something else?
>
> Many thanks and best regards,
> Asma
>
> On Tue, Sep 8, 2015 at 1:35 PM, <asma.msbi28.iiu.edu.pk> wrote:
>
> > Many thanks, I'm trying with the ligand and receptor masks. Actually I am
> > doing it for the first time and was seeing how it works so that i may
> have
> > some know how of how it works.
> >
> > Best regards,
> > Asma
> >
> > Sent from my BlackBerry 10 smartphone.
> > Original Message
> > From: Aleksandra Skoric
> > Sent: Tuesday, 8 September 2015 13:30
> > To: AMBER Mailing List
> > Reply To: AMBER Mailing List
> > Subject: Re: [AMBER] MMPBSA is not performing
> >
> > Dear Asma,
> >
> > Well, it is not normal...
> > I would say that your input 'mmpbsa.in' is too general.
> > For instance, in &general namelist you don't have either ligand_mask or
> > receptor_mask, thus it could be that best guess for your receptor and
> > ligand is actually the worst one. :)
> >
> > Try to define what is receptor and what is ligand in your complex and see
> > what happens.
> >
> >
> > Sandra
> >
> > On Tue, Sep 8, 2015 at 10:08 AM, <asma.msbi28.iiu.edu.pk> wrote:
> >
> > > Dear Sandra,
> > >
> > > Thanks for pointing it out. I was trying before with alanine _ scanning
> > > namelist and have now again ran the job with modified mmpbsa.in file
> > > including the alanine scanning namelist, but in every case my problem
> is
> > > same.
> > >
> > > I was just noticing the files generated by mmpbsa.py command and the _
> > > MMPBSA_complex.pdb file is incomplete, it has just three atoms from
> > ligand
> > > and even the coordinates in the last line are not complete...is this
> > > normal?
> > >
> > > Best regards,
> > > Asma
> > >
> > > Sent from my BlackBerry 10 smartphone.
> > > Original Message
> > > From: Aleksandra Skoric
> > > Sent: Tuesday, 8 September 2015 12:59
> > > To: AMBER Mailing List
> > > Reply To: AMBER Mailing List
> > > Subject: Re: [AMBER] MMPBSA is not performing
> > >
> > > Dear Asma,
> > >
> > > Since you have -mc and -mr flags I suppose you want to do alannine
> > > scanning?
> > >
> > > However, in your mmpbsa.in there is no &alanine_scanning namelist,
> which
> > > is
> > > necessary for alanine scanning initialization.
> > >
> > > Please read
> > > http://ambermd.org/tutorials/advanced/tutorial3/py_script/section3.htm
> > >
> > >
> > > Sandra
> > >
> > > On Tue, Sep 8, 2015 at 9:21 AM, Asma Abro 28-FBAS/MSBI/F09 <
> > > asma.msbi28.iiu.edu.pk> wrote:
> > >
> > > > Thanks for the suggestion.
> > > > I am still facing the same situation unfortunately.
> > > > Can you please suggest something else?
> > > >
> > > > Best regards,
> > > > Asma
> > > >
> > > > On Mon, Sep 7, 2015 at 5:31 PM, Jason Swails <jason.swails.gmail.com
> >
> > > > wrote:
> > > >
> > > > > On Mon, Sep 7, 2015 at 1:03 AM, Asma Abro 28-FBAS/MSBI/F09 <
> > > > > asma.msbi28.iiu.edu.pk> wrote:
> > > > >
> > > > > > Hi all,
> > > > > >
> > > > > > I am trying to perform MMPBSA using Ambertools 12. All the files
> > seem
> > > > > okay
> > > > > > but no progress is being observed ahead of this:
> > > > > >
> > > > >
> > > > > The first suggestion is to try updating to the latest version of
> > > > > AmberTools (version 15, freely available on http://ambermd.org)
> and
> > > see
> > > > if
> > > > > you experience the same problems.
> > > > >
> > > > > AmberTools 12 is now at least 3 years old, and there have been a
> > number
> > > > of
> > > > > improvements released since then.
> > > > >
> > > > > HTH,
> > > > > Jason
> > > > >
> > > > > --
> > > > > Jason M. Swails
> > > > > BioMaPS,
> > > > > Rutgers University
> > > > > Postdoctoral Researcher
> > > > > _______________________________________________
> > > > > AMBER mailing list
> > > > > AMBER.ambermd.org
> > > > > http://lists.ambermd.org/mailman/listinfo/amber
> > > > >
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Received on Tue Sep 08 2015 - 03:00:03 PDT
