On Sun, Jun 16, 2019, Vaibhav Dixit wrote:
>I'm getting errors while solvating ritonavir ligand.
You never loaded any water leaprc files, so the TIP3PBOX unit is not
available to you. (You can check this by typing "desc" at the tleap
command line right before the solvateBox command.
>loadAmberParams frcmod.ionsjc_tip3p
Change the above to "source leaprc.water.tip3p", which will load
solvents.lib (that has TIP3PBOX) plus the frcmod file listed above, plus
everything else needed for tip3p water.
...good luck...dac
>solvateBox: Argument #2 is type String must be of type: [unit]
>usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
p.s.: above message is tleap's way of saying that it doesn't recognize
TIP3PBOX as a unit. It doesn't, however, tell you how to fix that
problem....
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jun 16 2019 - 06:30:05 PDT
