Hi,
Taisung has shown me the derivation that shows the implementations are actually correct. Sorry for my mistake and thank Taisung for helping me out.
Thanks!
Xiongwu
-----Original Message-----
From: Wu, Xiongwu (NIH/NHLBI) [E] <wuxw.nhlbi.nih.gov>
Sent: Wednesday, July 1, 2020 9:22 AM
To: AMBER Developers Mailing List <amber-developers.ambermd.org>
Subject: [AMBER-Developers] TI code errors
Hi,
I see several unfixed errors in L-J force calculation in TI code in PMEMD, where f12 *(12*f6-6) I believe should be f6* (12*f6-6):
Gb_ene.F90: line 2280, 2281
Gb_ene_hybrid.i: line 815
ti_code2.py: line 135, 138
cuda/kNLCPNE_AFE.h: line 720, 763, 767, 773, 1273, 1315, 1319, 1325.
Would someone responsible for the code double check?
Thanks!
Xiongwu
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Received on Wed Jul 01 2020 - 17:30:03 PDT
