Re: [gmx-users] Restraints for specific residues

2012-01-31 Thread Андрей Гончар
Ok, thanks 2012/1/31 Mark Abraham : > On 31/01/2012 7:14 PM, Андрей Гончар wrote: >> >> So for every residue I need to specify their atoms, am I right? > > > Yeah. One way is to use make_ndx to select the atoms in the residues and > make an index file group, then genrestr, then #include the genera

Re: [gmx-users] Restraints for specific residues

2012-01-31 Thread Mark Abraham
On 31/01/2012 7:14 PM, Андрей Гончар wrote: So for every residue I need to specify their atoms, am I right? Yeah. One way is to use make_ndx to select the atoms in the residues and make an index file group, then genrestr, then #include the generated .itp file. Mark 2012/1/31 Mark Abraham

Re: [gmx-users] Restraints for specific residues

2012-01-31 Thread Андрей Гончар
So for every residue I need to specify their atoms, am I right? 2012/1/31 Mark Abraham : > On 31/01/2012 7:06 PM, Андрей Гончар wrote: >> >> Hi! >> Is it possible to specify which residues to restrain during MD simulation? >> For example I have a protein, but I don't want to restrain all the >> mo

Re: [gmx-users] Restraints for specific residues

2012-01-31 Thread Mark Abraham
On 31/01/2012 7:06 PM, Андрей Гончар wrote: Hi! Is it possible to specify which residues to restrain during MD simulation? For example I have a protein, but I don't want to restrain all the molecule, but a part. How can I do this? See http://www.gromacs.org/Documentation/How-tos/Position_Restr

[gmx-users] Restraints for specific residues

2012-01-31 Thread Андрей Гончар
Hi! Is it possible to specify which residues to restrain during MD simulation? For example I have a protein, but I don't want to restrain all the molecule, but a part. How can I do this? -- Андрей Гончар -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo