Hi,
I have checked with vmd, and it was OK.
On Tue, Apr 21, 2015 at 2:54 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> Can you read the restart file with cpptraj or vmd or some other program?
>
> -Dan
>
> On Tue, Apr 21, 2015 at 3:29 AM, Vaibhav Dixit <vaibhavadixit.gmail.com>
> wrote:
> > Hi All,
> > while trying to run the minimization job on prmtop and inpcrd file
> > generated using ff14SB force field I am getting the this error message in
> > the out file and sander quits quickly.
> > I have checked the unit before generating prmtop and inpcrd file and it
> > gave no error.
> > I am giving the following input to the sander.
> >
> > Another thread discussing similar error did not offer a clear solution in
> > my case. http://archive.ambermd.org/201411/0298.html
> >
> > Any hints to trouble shoot this are much appreciated.
> > Thanks a lot.
> >
> > min.in
> > --------
> > P450 1W0E apo: initial minimization prior to
> > MD
> > &cntrl
> >
> >
> > imin=1,maxcyc=1000,ncyc=500,
> >
> >
> > ntpr=5,
> >
> >
> > cut=8.0,
> >
> >
> > ntc=2,
> >
> > ntr=1, restraintmask =
> > '.CA,C,O,N',
> >
> > restraint_wt=1.0
> >
> > /
> >
> >
> >
> >
> > --
> > With Regards.
> >
> > Dr. Vaibhav A. Dixit,
> > Postdoctoral Research Scientist,
> > Etherow F40/6,
> > AstraZeneca,
> > Charter Way,
> > Silk Road Business Park,
> > Macclesfield,
> > Cheshire,
> > England,
> > SK10 2NX
> > Ext. No. 20278
> > Email: Vaibhav.Dixit.astrazeneca.com
> > Moblie Number: +44-7448233157, +91-7709129400.
> > http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
> >
> > Please consider the environment before printing this e-mail
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
With Regards.
Dr. Vaibhav A. Dixit,
Postdoctoral Research Scientist,
Etherow F40/6,
AstraZeneca,
Charter Way,
Silk Road Business Park,
Macclesfield,
Cheshire,
England,
SK10 2NX
Ext. No. 20278
Email: Vaibhav.Dixit.astrazeneca.com
Moblie Number: +44-7448233157, +91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
Please consider the environment before printing this e-mail
_______________________________________________
AMBER mailing list
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Received on Tue Apr 21 2015 - 07:30:03 PDT
