[gmx-users] custom force constants

[Mark Abraham]

Hi,

Table 5.5. of the manual shows the required formats - and the hint in the
comment in your file is accurate also. You need to specify a "type" field
(often 1).

Mark

On Wed, Jan 20, 2016 at 4:11 PM Irem Altan <irem.altan at duke.edu> wrote:

> Hi,
>
> I am trying to create a position restraint file with custom force
> constants. The file looks like as follows:
>
> ; In this topology include file, you will find position restraint
> ; entries for all the heavy atoms in your original pdb file.
> ; This means that all the protons which were added by pdb2gmx are
> ; not restrained.
>
> [ position_restraints ]
> ; atom  type      fx      fy      fz
> 1 2271 2271 2271
> 5 2202 2202 2202
> 7 2160 2160 2160
> 10 2523 2523 2523
>
> etc.
>
> However, when I’m trying to create an executable with grompp, I get the
> following error:
>
> Fatal error:
> Invalid position restraint type 2271
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>
> The documentation does not list this error as far as I can see. Does this
> mean that intermediate values are not allowed? If so, what are the allowed
> values and what do they correspond to?
>
> Best,
> Irem
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