[gmx-users] Re: Re: .top

Mark Abraham Mark.Abraham at anu.edu.au
Fri Nov 14 06:25:24 CET 2008

Bhawana Gupta wrote:
> hello everyone,
> thankyou for your reply.
> if interchanging water topolgy and position restraint position,mean that 
> it is being applied to water, not the molecule. Then what should i do so 
> that i dont get error when i put it in order of
> #include "ffgmx.itp"
>   #include "boc.itp"
> #include "spc.itp"
> #include "posre.itp"
> and also my molecule can restrain.

You need a [ position restraints ] section for that molecule as part of 
that molecule's definition. You don't need all of your position 
restraints in the same #include file. So make two different #include files.


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