Hi,
I want to write a script on DS2017 which can automatically do the following:
1)Apply forcefield
2)minimizes the molecule (with min.xml)
3)Runs Heating (with heating.xml)
4)Equilibrates (with eq.xml)
5)Runs dynamics with NAMD (prod.xml)
Extras: how would i make it automatically move to the next molecule in folder? a script for MMPBSA?
Any suggestions ?
I want to write a script on DS2017 which can automatically do the following:
1)Apply forcefield
2)minimizes the molecule (with min.xml)
3)Runs Heating (with heating.xml)
4)Equilibrates (with eq.xml)
5)Runs dynamics with NAMD (prod.xml)
Extras: how would i make it automatically move to the next molecule in folder? a script for MMPBSA?
Any suggestions ?