normal Martini waters in the hybrid model

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1 month 1 week ago - 1 month 1 week 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:
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: 1 month 1 week ago by almeida.

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1 month 1 week 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

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