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Martini waters in the hybrid model
- almeida
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3 years 9 months ago - 3 years 9 months ago #8618
by almeida
Martini waters in the hybrid model was created by almeida
Hello,
I am doing the Multiscale (Hybrid model using virtual sites) tutorial and I have a question. In the 'hybrid.ff/ffnonbonded.itp' file the LJ interaction of the P4 waters is as follows:
However in the original Martini force field file (martini_v2.2.itp) is:
Why are the LJ values in the hybrid file higher than in the original Martini's file?
Thanks in advance,
Best regards,
Yaser
I am doing the Multiscale (Hybrid model using virtual sites) tutorial and I have a question. In the 'hybrid.ff/ffnonbonded.itp' file the LJ interaction of the P4 waters is as follows:
P4 P4 1 0.47E-00 0.50E+01 ; attractive
However in the original Martini force field file (martini_v2.2.itp) is:
P4 P4 1 0.21558E-00 0.23238E-02 ; attractive
Why are the LJ values in the hybrid file higher than in the original Martini's file?
Thanks in advance,
Best regards,
Yaser
Last edit: 3 years 9 months ago by almeida.
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- p278107
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3 years 9 months ago #8620
by p278107
Replied by p278107 on topic Martini waters in the hybrid model
Hi there,
Please note the first file:
P4 P4 1 0.47E-00 0.50E+01 ; attractive
The LJ potential is expressed in epsilon/sigma format
while in Martini 2.2 file:
P4 P4 1 0.21558E-00 0.23238E-02 ; attractive
The LJ potential is expressed in C12/C6 format.
The definition of the LJ potential is listed at the beginning of the tip file. If you express them in the same format, the number should be the same.
cheers,
Liuyang
Please note the first file:
P4 P4 1 0.47E-00 0.50E+01 ; attractive
The LJ potential is expressed in epsilon/sigma format
while in Martini 2.2 file:
P4 P4 1 0.21558E-00 0.23238E-02 ; attractive
The LJ potential is expressed in C12/C6 format.
The definition of the LJ potential is listed at the beginning of the tip file. If you express them in the same format, the number should be the same.
cheers,
Liuyang
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