[gmx-users] error in converting charmm to gromacs

[Chanchal]

Hi Mark,
   I need  36 because I am working with carbohydrate (mannose).  Here is the
link for 36:
http://mackerell.umaryland.edu/CHARMM_ff_params.html
Plese look at this file:
toppar_carbo_jul_2009.tgz<http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/toppar_carbo_jul_2009.tgz>

It would be very helpful to me if you can fix the scripts accordingly.
Thanks
Chanchal
On Fri, Nov 20, 2009 at 8:20 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> Chanchal wrote:
>
>> Hi All,
>>    I want to create ffcharmm*.itp file from par_all36_carb.prm using the
>> script provided by Mark Abraham. While I used execute the command ./
>> convert_charmm_to_gromacs.pl <http://convert_charmm_to_gromacs.pl>
>> par_all36_carb.prm , I got this message:
>> Argument "CTOFNB" isn't numeric in multiplication (*) at ./
>> convert_charmm_to_gromacs.pl <http://convert_charmm_to_gromacs.pl> line
>> 270, <GEN0> line 1382.
>> Argument "EPS" isn't numeric in multiplication (*) at ./
>> convert_charmm_to_gromacs.pl <http://convert_charmm_to_gromacs.pl> line
>> 279, <GEN0> line 1382.
>>
>
> As Justin said, you're giving inputs for which the script wasn't developed,
> and the format could easily have changed. If you can tell me why 36 is
> necessary and 27 insufficient for your needs, and a link to your source for
> 36, then I'll look at why the 36 file doesn't work.
>
> Mark
>
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