Re: [gmx-users] secondary structure element constraining

On 6/12/18 11:23 AM, alex rayevsky wrote: Yes, it does... Should I follow this advices http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints ? Phi/Psi lines are like in the sample, with only changed values of atom indexes and angles, measured with pymol of gromacs tools ai aj

[gmx-users] secondary structure element constraining

Yes, it does... Should I follow this advices http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints ? Phi/Psi lines are like in the sample, with only changed values of atom indexes and angles, measured with pymol of gromacs tools ai ajakal | type | label | phi |

[gmx-users] secondary structure element constraining

Yes, it does... Should I follow this advices http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints ? Phi/Psi lines are like in the sample, with only changed values of atom indexes and angles, measured with pymol of gromacs tools ai ajakal | type | label | phi |

Re: [gmx-users] secondary structure element constraining

On 6/10/18 3:04 AM, alex rayevsky wrote: Dear users! Did anybody meet the problem of positional constraints applied to the secondary structure, namely keeping the 310-helix stable all the time? I've modelled the substructure - a bundle of alpha helices with a 310 helix segment (longer,

[gmx-users] secondary structure element constraining

Dear users! Did anybody meet the problem of positional constraints applied to the secondary structure, namely keeping the 310-helix stable all the time? I've modelled the substructure - a bundle of alpha helices with a 310 helix segment (longer, thinner, reactive) on the one of them. And I need