From: Nassar, Omneya (omnassar_at_UTMB.EDU)
Date: Sun Sep 16 2018 - 22:04:00 CDT
Can you send the error message that you receive as well as the NAMD input file you are using?
On Sep 16, 2018, at 8:11 PM, Haohao Fu <fhh2626_at_gmail.com<mailto:fhh2626_at_gmail.com>> wrote:
WARNING: This email originated from outside of UTMB's email system. Do not click links or open attachments unless you recognize the sender and know the content is safe.
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 Could anyone help me out? Thanks!
This archive was generated by hypermail 2.1.6
: Mon Dec 31 2018 - 23:21:24 CST
Could anyone help me out? Thanks!
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:24 CST