Dear sir
I follow the TUTORIAL B4
<
http://ambermd.org/tutorials/basic/tutorial4b/index.htm> and prepared the
.prm and inpcrd files and i ran the short simulation for 1000 step it ran
on my laptop with sander but when i tried it on cluster with pmemd this
error message come
STOP PMEMD Terminated Abnormally!
Unit 9 Error on OPEN: hbay.inpcrd
kindly guide thanks
On Fri, Sep 22, 2017 at 1:20 AM, David A Case <david.case.rutgers.edu>
wrote:
> On Wed, Sep 20, 2017, Rana Rehan Khalid wrote:
>
> > source leaprc.protein.ff14SB
> > source leaprc.gaff
> > loadamberparam 1DX.frcmod
> > loadoff idx.lib
> > complex = loadpdb hbay.pdb
> > now I want to add these through tleap but gives error
> >
> > solvatebox complex TIP3PBOX 10.0
> > addions complex Na+ 0
> > addions complex Cl- 0
> >
> > this error comes
> >
> > solvateBox: Argument #2 is type String must be of type: [unit]
> > usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
>
> You never loaded any water leaprc files, so tleap doesn't know which water
> model you want to use. You need to add a command like this:
>
> source leaprc.water.tip3p
>
> at the beginning of your tleap script.
>
> ....dac
>
>
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Received on Thu Sep 21 2017 - 14:00:05 PDT
