[gmx-users] ngmx doesnot work; CH3-CH2-OH

[Mark Abraham]

On 31/01/2011 11:15 AM, gromacs wrote:
> Hi Everyone,
> Program ngmx, VERSION 4.0.7
> Source code file: ../../../../src/gmxlib/tpxio.c, line: 1708
>
> Fatal error:
> reading tpx file (md1.tpr) version 73 with version 58 program
> I installed 4.0.7 before, and now i installed 4.5.3. How can i use 
> ngmx now?

You haven't configured 4.5.3 to build ngmx, haven't installed it, or 
haven't arranged your path to use it. See 
http://www.gromacs.org/Downloads/Installation_Instructions
> The second question is running C2H5OH (ethanol). It should be 9 atoms 
> per molecule. But i download the .top using PRDUG, the C2H5OH has 4 
> atoms. So i can still run, but some H atoms are ingored. Is it still 
> no problem?

If you ask for a united-atom representation, you usually get one. See 
http://www.gromacs.org/Downloads/Related_Software/PRODRG

Mark