[gmx-users] Regarding multiple ligands' topology

[Justin Lemkul]

On 11/8/19 2:38 AM, Mijiddorj B wrote:
> Dear GMX users,
>
> I would like to use multiple small molecules in the simulation system. The
> topology files of the ligands were generated by swissparam. However, grompp
> could not recognize the second ligand topology during the preparation of
> system and gives following message:
> ########
> '[ atomtypes ]'
> Invalid order for directive atomtypes
> ########
>
> How can overcome this problem?

http://manual.gromacs.org/current/user-guide/run-time-errors.html#invalid-order-for-directive-xxx

Combine all of the new atom types in one file that is #included in the 
correct order.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================