[gmx-users] Issues Using CHARMM22* Force Field with GROMACS 5.1

[David Rosenman]

Yup, that worked like a charm (heheh). Thanks for your help!

Best regards,
David

On Tue, Nov 3, 2015 at 5:12 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/3/15 3:34 PM, David Rosenman wrote:
>
>> Hello,
>>
>> I am trying to use the CHARMM22* force field and TIP3SP water model with
>> GROMACS 5.1.
>>
>> I tried using charmm22star.ff.tgz listed here
>>
>> http://www.gromacs.org/Downloads/User_contributions/Force_fields
>>
>> However, I get the error:
>> Fatal error:
>> Unknown bond_atomtype cn9
>>
>>
> Atom types are now case sensitive.  You'll have this issue with cn8 also,
> I believe.  Just change them to CN9, CN8, etc.
>
> -Justin
>
> upon using grompp with any mdp.
>>
>> I'm guessing the problem is that the field is no longer compatible with
>> GROMACS 5.1, since it was posted on the website in 2012. Indeed, I had no
>> issue working with it using GROMACS 4.6.5 in the past.
>>
>> However, at the moment, I only have access to GROMACS 5.1, so does anyone
>> know if an updated version of CHARMM22* exists? And if not, would it be
>> difficult for me to personally fix the compatibility issue?
>>
>> Or, perhaps I'm doing something else wrong?
>>
>> Thanks for your assistance.
>>
>> Best regards,
>> David J. Rosenman
>> Postdoctoral Researcher
>> University of Delaware
>>
>>
> --
> ==================================================
>
> 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
>
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