[gmx-users] Error with CHARMM36 force field

[laurenmr]

Hi Mark,

Thanks for the reply. I will contact the relevant person!

Thanks,

Lauren


On 13/03/2018 17:40, Mark Abraham wrote:
> Hi,
>
> Yes, I guess it must be somehow incompatible. Maybe it worked with an older
> version of GROMACS that worked differently - the mdp handling has had some
> cleaning up over time, and some buggy behaviours may have been
> inadvertently depended on. Perhaps this should be brought to the attention
> of whoever maintains that file.
>
> Mark
>
> On Tue, Mar 13, 2018 at 10:17 AM laurenmr <laurenmr at bii.a-star.edu.sg>
> wrote:
>
>> Hi Mark,
>>
>> Thanks for the reply.
>>
>> I use GROMACS-5.1.4 and I just use standard Linux editors. Please find
>> my mdp file attached.
>>
>> When I check in the file "old_c36_cmap.itp" I do find very long lines (>
>> 4095 characters). Could this mean that this force field file is not
>> compatible with this version of GROMACS?
>>
>> Thanks,
>>
>> Lauren
>>
>>
>> On 13/03/2018 17:07, Mark Abraham wrote:
>>> Hi,
>>>
>>> What version of GROMACS is this? Did you edit your file using an
>> unsuitable
>>> editor, such as anything on Windows?
>>>
>>> Mark
>>>
>>> On Tue, Mar 13, 2018 at 9:20 AM laurenmr <laurenmr at bii.a-star.edu.sg>
>> wrote:
>>>> Hi Gromacs Users,
>>>>
>>>> I have downloaded the latest version of the CHARMM36M force field. My
>>>> aim is to compare a simulation using CHARMM36M and CHARMM36. In the
>>>> forcefield.itp there is an 'if' statement allowing the user to switch to
>>>> the old CHARMM36 force field by directing to the old cmap itp:
>>>>
>>>> ; Allow the user to specify CHARMM36 parameters, instead
>>>> ; Default behavior is to use CHARMM36m
>>>> #ifdef USE_OLD_C36
>>>> #include "old_c36_cmap.itp"
>>>> #else
>>>> #include "cmap.itp"
>>>> #endif
>>>>
>>>> However, when I include "define = -DUSE_OLD_C36" in my .mdp file I
>>>> receive this error at the grompp command:
>>>>
>>>> Fatal error:
>>>> An input file contains a line longer than 4095 characters, while the
>>>> buffer passed to fgets2 has size 4095. The line starts with: 'C NH1 CT1
>>>> C NH1 1 24'
>>>>
>>>> Could anyone suggest a way around this or should I download an older
>>>> version of CHARMM36 (before CHARMM36M)?
>>>>
>>>> Thanks in advance for the help!
>>>>
>>>> Lauren
>>>>
>>>>
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