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Distance restraint in CG simulation using gromacs
- khuongtg
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8 years 8 months ago #4818
by khuongtg
Distance restraint in CG simulation using gromacs was created by khuongtg
Hi all,
I am using Gromacs to run a CG system with martini force field. I have problem about distance restraint, I want to set distance restraint between ligand and protein but I don't know how to do it. Can anybody help me to solve this problem?
Thank you in advance.
Khuong
I am using Gromacs to run a CG system with martini force field. I have problem about distance restraint, I want to set distance restraint between ligand and protein but I don't know how to do it. Can anybody help me to solve this problem?
Thank you in advance.
Khuong
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- peterkroon
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8 years 8 months ago #4819
by peterkroon
Replied by peterkroon on topic Distance restraint in CG simulation using gromacs
Hi Khuong,
These type of questions is probably more suited for the Gromacs user list, but if I were you, I would look into Gromacs' pull options (manual sections 7.3.21 and 6.4). SImply apply an harmonic (umbrella) potential between your protein and your ligand.
Good luck!
Peter
These type of questions is probably more suited for the Gromacs user list, but if I were you, I would look into Gromacs' pull options (manual sections 7.3.21 and 6.4). SImply apply an harmonic (umbrella) potential between your protein and your ligand.
Good luck!
Peter
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