SHRADHEYA R.R. GUPTA

What values Post-treatment takes from the .log files in alchemical analysis

1

After alchemical analysis, when we perform Post-treatment, we provide .feout and .log files for calculating the binding energy, what values it takes from the .log file for calculating energy.

Diffrence between FEP and BAR in post-treatment of alchemical calculation

1

What is the distinction between the 'FEP' and 'BAR' estimation methods used in post-treatment alchemical analysis? Why are there two different calculation method provided, and which one is more effective...

How to resume the NAMD alchemical route binding energy calculations.

4

I have encountered interruptions during NAMD alchemical route binding energy calculations due to power failures, causing the job to stop. I am exploring the possibility of utilizing BFEE2 to generate...

FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891

3

FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891 My ligand have lone pairs. I set the "lonepairs on" in the .conf file and it run smooth...

Icon Request: Diffrent types of cancers

2

I primarily focus on breast cancer research. When I searched for icon of breast, I couldn't find any. Then I seached with a keyword 'cancer' then two icons appeared, one...