I am currently towards the end of my PhD in computational chemistry.

I have been doing my PhD for the last four years. It has resulted in zero publications whatsoever. And most probably there will be none. I generally work with MD simulations for polymer electrolytes.

I should be finishing by the end of January next year.

My question is, what prospects should I be looking at, in terms of my future?

When I started my PhD, the idea was to continue into PostDoc. But given that I have no publications, the PostDoc doesn't really seem a promising candidature.

I am still planning to apply for jobs and PostDoc positions alike, hoping for something good to come out of it.

Although I wanted to sharpen what the future might look like for me.

I, certainly have no Python skills. All my codes and analysis were developed using LLMs albeit with proper tests and guardrails. Neither have I been a computational student all my Bachelor's or Master's.

While my Master's has been in Organic Chemistry, my PhD happens to be in Computational stuff.

I haven't had any experimental know-how for the past 4-5 years or so.

What kind of jobs should I apply for? What skills should I develop within the next 4-5 months.

I guess, I just need an avenue to save myself from considering myself an utter failure. If not completely, then in parts at least.

Thanking y'all in anticipation.

Hi everyone. The background of this question is basically I am trying to compute charge-transfer state between pigments in a light-harvesting protein. I have successfully identified structures where the CT state exhibits strong mixing with the LE state; however, the CT state is highly sensitive to thermal fluctuations. Given that my MM MD trajectories are recorded at 100 ps intervals, I am considering the possibility of using QM/MM MD for better sampling.

AMBER has a function allowing using sander and their built-in DFTB to run QM/MM MD, currently its performance on my nodes is taking 1.4 s for calculating 1 step (1 fs). What I am currently unsure about is—assuming QM/MM MD is a viable approach—what the total simulation duration should be and at what intervals the structures should be saved.

I have saw some papers reporting total time 1 ns, but it's obviously not so technically practical for me. But if choosing 100 ps I am then afraid it could be too short.

Thanks in advance for everyone willing to offer suggestions or share any experiences.