Using 4-site water model in NAMD

From: Haohao Fu (fhh2626_at_gmail.com)
Date: Sun Sep 16 2018 - 20:05:23 CDT

Dear All,

I'm trying to equilibrate a TIP4P water box using NAMD. However, when I
submit such job, the NAMD process will stop in 10 timesteps. I suspect that
there are something wrong in my psf file, but I cannot figure out where the
problem is.

I used the official version of "toppar_water_ions_tip4p.str" in
http://mackerell.umaryland.edu/charmm_ff.shtml and tried both NAMD 2.12 and
2.13b1. The "waterModel" option is set to "tip4". All the files used can
be download in
https://drive.google.com/open?id=1HCZLPU1uHnPplwMC_8CAqX7LBsaenE4S.

Could anyone help me out? Thanks!

Best,
Haohao

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