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
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Received on Tue Apr 21 2015 - 02:30:03 PDT
