Hi,

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]
[bonds].

I can create a topology file this way but the simulations are unstable.
What am I missing?.

Thanks,
Adriano

-- 

------------------------------
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 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.

Reply via email to