If you have an .itp then you have no need of editing an .rtp file that is
only used by pdb2gmx. That the simulation is unstable is unrelated, and we
don't have enough information to suggest why. Please do make sure you
understand how the pieces work, eg by trying the tutorials if you have not
already done so.
On Tue, Feb 20, 2018, 07:52 Adriano Santana Sanchez <
> I am trying to run energy minimization of a methanol molecule.
> I have a .pdb file of a single MeOH molecule and a methanol.itp
> file with parameters for the OPLSAA force field.
> I have added an entry for this '.itp' into 'aminoacids.rtp' putting [atoms]
> I can create a topology file this way but the simulations are unstable.
> What am I missing?.
> This message and its contents, including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-requ...@gromacs.org.
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.