normal Table_A_B.xvg

  • Alexw
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4 months 6 days ago #7669 by Alexw
Alexw created the topic: Table_A_B.xvg
Dear all,
The C6 and C12 for the nonbonded interaction between two beads of A (=P4) and B(=SNa) obtained from the martini_v2.0.itp are as following:
C6 C12
A (=P4) B(=SNda) 1 0.17246E-00 0.18590E-02 ; semi attractive

I was wondering how I can generate a table_A_B.xvg using the above C6 and C12 parameters? A table_A_B.xvg should contain 7 columns.
A simple C code is available in the Gromacs tabulated potential section for generating a general 1/r12-1/r6 table potential, but that do not give a precise one apparently.
Thank you.
Regards,
Alex

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4 months 4 days ago #7673 by riccardo
riccardo replied the topic: Table_A_B.xvg
Hi Alex,
This sounds more like a GROMACS question - maybe you can try in the GROMACS mailing list (since the code they have there seems not to be working properly)?
I don't have experience with tabulated potentials.

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