Compute but never stop

[Qwarctick]

Hi,

Your PSF files seems to contain a > MAX-NUMBER-Of-CONTACTS ATOMTYPES tag.
Is it a requirement for the process ? Because i tried without the tags and it doesn't work ? How do you add this tag ? With openbabel ?

Thanks in advance !

[wcatykid]

Hello,

The input SDF files require a maximum number of atom types for linking fragments. In order to acquire this value for a particular input molecule, you need to use a tool like emolfrag http://brylinski.cct.lsu.edu/content/emolfrag-webserver?ticket=RcfG3sGLhi. esynth and emolfrag were really meant to work together.

Best regards.

[Qwarctick]

Ok thanks a lot !