Dear colleagues, please help me with a CNS syntax. In the refine.inp, I
could provide as many topology (or parameter) files as necessary:
{refine.inp}
{* topology files *}
{===>} topology_infile_1="CNS_TOPPAR:protein.top";
{===>} topology_infile_2="CNS_TOPPAR:dna-rna.top";
{===>} topology_infile_3
Thank you all who had kindly reply to me with tips. Basically I was
suggested to combine the two ligand files together, or to "trick" CNS to
take in my 2nd ligand file at like the "prosthetic group" section. The
generate.inp runs without apparent ERR message, but the refinement was
terminated with
NDED terms for the atoms in your ligand. Be sure you also read in the
parameter files with the relevant VDW information into the refine.inp script.
That should do it.
Best,
--Paul
--- On Tue, 7/21/09, Jacob Wong wrote:
> From: Jacob Wong
> Subject: [ccp4bb] more than one ligands for CNS ge
