Ops, I meant the prmtop and inpcrd are ok in vmd, but the rst file was not
generated.
On Tue, Apr 21, 2015 at 3:04 PM, Vaibhav Dixit <vaibhavadixit.gmail.com>
wrote:
> 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
>
--
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
Received on Tue Apr 21 2015 - 07:30:04 PDT
