[gmx-users] GROMACS and SIMtoEXP

[David van der Spoel]

On 20/06/17 23:16, Sanim Rahman wrote:
> Hello Everyone,
> 
> I am interested in using the SIMtoEXP program to directly compare my
> simulation results to experimental values. The program only can process
> electron density profiles written as .dat and .sim files.
> 
> Is anyone aware of scripts or GROMACS options that will allow me to output
> my electron density profile into a .dat or .sim file that can be processed
> by SIMtoEXP?
> 
> Regards,
> Sanim Rahman
> 
You have the wrong program if you need electron densities.

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se