On Thu, May 14, 2009, Shubhra Gupta wrote:
>
> I am using Amber10 to do MD simulation of carbohydrates.
> In order to do that I run the following commands
>
> []$ tleap
> > WAT = TP5
> > loadAmberParams frcmod.tip5p
> > carb = loadpdb carbohy.pdb
> > solvateBox carb TIP5PBOX 12.0 0.5
^^^^^^^^^^
I don't think there is any such animal as "TIP5PBOX" in the Amber
distribution. If you type "list" in tleap, you can see what is available, but
this is not a standard object.
> solvateBox: Argument #2 is type String must be of type: [unit]
This (poorly worded) message means that tleap could not find a unit named
TIP5PBOX, and so thought it was seing a string.
[Maybe the UGA people have practical suggestions for using TIP5P as a solvent.]
....dac
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Received on Wed May 20 2009 - 16:42:19 PDT
