Hi Naveen,
On 26/4/2011, at 6:22 p.m., Naveen Samala wrote:
> Hi,
>
> I am trying to run genMetalFF.sh script to generate the files required
> to run MCPB tool, but the script is not generating gaussian input files
> namely NAME_sidechain.com, NAME_large.com, NAME_sidechain_opt.com and
> NAME_sidechain_fc.com. Can any one tell me what the problem would be?
Those files are not generated until you run the corresponding BCL scripts (e.g., NAME_sidechain.bcl and NAME_large.bcl) through MCPB. The genMetalFF.sh script generates some initial BCL scripts, but not every single needed file, at least some of which (like the NAME_sidechain.bcl and NAME_large.bcl) need to be prepared by the user.
Regards,
Ben
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Received on Tue Apr 26 2011 - 16:00:08 PDT
