Hi,
In addition, just in case, a comma is missing after the command line key
"restraint_wt=1.0
". It should be "restraint_wt=1.0,".
Greeting,
Hector.
> 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
>
> ïï€ Please consider the environment before printing this e-mail
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--------------------------------------
Dr. Hector A. Baldoni
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 21 2015 - 08:30:03 PDT
