On 8/29/19 9:34 AM, Edjan Silva wrote:
I inserted the following parameters in the aminoacids.rtp file:
[ NI ]
[ atoms ]
NI opls_411 2.000 0
However, instead of the pdb2gmx command keeping the 2 atoms of NI + 2, two
atoms of Nitrogen are added.
Did I enter the parameters wrong?
pdb2gmx isn't capable of alchemy. If you're getting something called
"N," that implies your input format is wrong. Without seeing actual
snippets of the files, it's impossible to tell. The .rtp entry is fine.
-Justin
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