Reply To: a trouble during floppytail modeling

[Anonymous]

To rmoretti:

I really appreciated you could share your experience with me, and I will try both of them to see which one is better for my case.

But before that, may I ask several questions? Thanks.

1)how could you determine the weight and ensure it could match your model?

2) Starting from lines 246, in file hackelec.cc, it wrote:

`
for ( Size ii = 1; ii <= pose.total_residue(); ++ii ) {
// Do not compute energy for virtual residues.
if ( pose.residue(ii).aa() == core::chemical::aa_vrt) continue;
//iwd Temporary hack: also skip ligand residues
//if ( !pose.residue(ii).is_polymer() )
// continue;

// something of a hack: create a residue set, put inside it a single residue,
// and then use the existing trie creation code — single residue tries are
// constructed with the same logic as are multiple-residue tries.
`
So has the energy calculation for virtual residues been exepmted from hackelec yet ? (ligand residues ?)I am not sure, just to inquire.
And also, in order to activate it to consider my Ca, whether

`//if ( !pose.residue(ii).is_polymer() )
// continue;`

should be also comment on ?

Thanks very much!!