[gmx-users] Atomtype SDMSO not found - GROMACS

[Manasa Surakala]

Thanks a lot everyone. I changed SDMSO to SDmso and it worked :)

On Wed, Nov 16, 2016 at 7:50 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/15/16 5:22 AM, Manasa Surakala wrote:
>
>> I am new to GROMACS, running protein-ligand simulation.
>>
>> The error is as follows:
>>
>> *Fatal error:*
>> *Atomtype SDMSO not found. *
>>
>> after the command: gmx grompp -f em.mdp -c solv_13948302.gro -p topol.top
>> -o ions_13948302.tpr
>>
>> Can you please help me to overcome this error?
>>
>>
> GROMOS force fields have SDmso as the atom type.  Types are case-sensitive.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
>
> --
> 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-request at gromacs.org.
>



-- 
With regards,
Manasa Surakala,
Final Year Undergraduate Student,
Department of Biotechnology,
IIT Madras.