Hi Mark,
Thanks for your reply! I'm sorry, you're right, as far as I know the manual
doesn't actually mention Buckingham pairs generation... but when I set
gen-pairs to yes and run grompp, I get the following error:
Generating pair parameters is only supported with LJ non-bonded
interactions
I
On 30/12/2011 5:30 AM, Olivia Waring wrote:
Hi Mark,
Thanks for your reply! I'm sorry, you're right, as far as I know the
manual doesn't actually mention Buckingham pairs generation... but
when I set gen-pairs to yes and run grompp, I get the following error:
Generating pair parameters is
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