From: Smith, Harper E. (smith.12510_at_buckeyemail.osu.edu)
Date: Tue Oct 13 2020 - 11:18:03 CDT
Hi mailing list,
I want to use NAMD 3.0 alpha 6 with CUDASOAintegrate on to run a targeted MD simulation. Although I see TMD output in NAMD 2.12, I do not see it after switching.
I get several lines that it is active:
Info: TMD ACTIVE BETWEEN STEPS 0 and 1250000
Info: TMD K 200
Info: TMD FILE trimer-post-targeting.tmd
Info: TMD OUTPUT FREQUENCY 1000
Info: TMD TARGET RMSD AT FIRST STEP -1
Info: TMD TARGET RMSD AT FINAL STEP 0
.but the relevant output is missing. Is TMD supported in NAMD 3.0?
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