Hello everyone,

I have written a script in which there is a series of MD simulation. It means that in each step after a change in system a MD simulation using Forcite is done and other steps will be continued after that. But because the run time will be too long by debugging the script, i decided to run my script on server. But in my results something is strange!

1-Simulation time of each step was set 1ps in the script but in the all results curves of Temperature and Energy versus time, it can be seen that in each step MD simulation was done until 0.7 ps or around it!

2-I used Delete in the script to remove the temperature(.xcd) and energy(.xcd) curves and text file(.txt) coming from each MD simulation after each step. When i debug the script there is no problem and these files are removed after each step, but in running on server only text files are deleted and all temperature and energy charts are remained!

Would you please guide me that what is wrong here?

I have a general question about running on sever. What is happening in run on serve? isn't it needed any modification in the script to run parallel? is it really a parallel run?

I will be appreciated if answer me.

Best Regards

SJN