[gmx-users] PROBLEM REGARDING pdb2gmx & restraints

Mark Abraham mark.abraham at anu.edu.au
Thu Jun 28 14:46:14 CEST 2007

> Hi Gurpreet,
> 1. http://wiki.gromacs.org/index.php/GROMOS (note term "united atom")
> 2. http://wiki.gromacs.org/index.php/Manual:grompp_3.3.2 (check -r)
> In addition, read Chapter 5 of the manual, regarding topologies (and
> the file format, #include statements and "position_restraints")
> Wow.., that wiki makes replying easy :)

Indeed - that was one purpose I had in mind for it! :-)

Also, Gurpreet should probably do some background reading on molecular
dynamics and force fields in general, if he a) didn't realise G43a1 was
going to be a united-atom force field, and b) didn't recognise it must be
one after seeing the resulting structure.


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