[gmx-users] GROMACS and SIMtoEXP

[Sanim Rahman]

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