what does .inp do from CHARMM GUI?

From: Albert (mailmd2011_at_gmail.com)
Date: Sun Mar 18 2012 - 07:19:22 CDT


I've built a membrane system in CHARMM GUI and I found that it generate
seven .inp file for NAMD running:

step6.1_equilibration.inp step6.3_equilibration.inp
step6.5_equilibration.inp step7.1_production.inp
step6.2_equilibration.inp step6.4_equilibration.inp

I am wondering what each .inp does? could anybody give a brief comments
on each .inp?

I also find that we can use NPT, NPAT and NPγT for ensemble. However, we
have to assign surface tension for NPAT or NPγT. I am wondering how much
should we use for NPAT or NPγT? and I am confused at the unit for those
surface tension because it use xxx/cm?

thank you very much

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