[gmx-users] coordinates don't match
nickname.mittu at gmail.com
Wed Aug 27 12:21:23 CEST 2014
firstly check your topology file i think you forgot to add either
ligand or any molecule which is present in your pdb .
in maximum steps of gromacs you have to update your topology file
otherwise in maximum steps you will get error coordinates does not
On Wed, Aug 27, 2014 at 3:43 PM, Lalita Shaki <lalitashaky at gmail.com> wrote:
> Hi Lovika,
> If the coordinates do not match it usually means you have more molecules in
> your pdb file than in the top. It will be easier to know which is the
> problem if you tell us which is the system and how the top file look like.
>> Hi everyone ,
>> I have a question , If coordinates of my .pdb file and .top file are not
>> matching than what is the right way to correct it ! Like if I have one
>> coordinate more in .pdb than in .top and I delete one from .pdb ...and it
>> get fine !!! Will it be a problem in future or its fine to do this ?? Is
>> there any other way to correct it ...without deleting !!
>> Thanks and Regards
> Lalita S. Uribe.
> European Master in Theoretical Chemistry and Computational Modeling.
> PhD student. Johannes Gutenberg-Universität Mainz
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