[gmx-users] GROMACS and SIMtoEXP

[Sanim Rahman]

Thank you David,

I realized my mistake and I need to be using number density when working
with SIMtoEXP however, I was wondering if there is some script out there to
easily convert my number density from gromacs to the compatible file format
for SIMtoEXP.

Regards,
Sanim Rahman

On Wed, Jun 21, 2017 at 2:02 AM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> 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
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