On Mon, Feb 02, 2015, Shreeramesh wrote:
>
> I ran an antichanber and tleap for the carboxylic acid salt of single
> ligand molecules. Further I want to simulate the single ligand molecules in
> AMBER.
>
> But the system is not able to open the Partial_mini.rst, Full_Minu.rst,
> Heating.rst and equil.rst for MD.
It looks like the "Partial_mini" part is the first thing you ran. If that is
correct, and the system cannot open the "Partial_mini.rst" file, something bad
happened in the first step. Look at the "Partial_Mini.out" file.
If you are new to Amber, run short jobs using a CPU, not the GPU. Do things
one at a time (i.e. don't try to create complex script that does lots of runs,
one after the other.) Examine the output of each step to make sure you
understand what is going on.
...good luck....dac
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Received on Mon Feb 02 2015 - 07:00:09 PST
