Re: [AMBER] [amber.ambermd.org: Fwd: Failed TI heating simulation (RBFE) using Amber22]

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From: accuratefreeenergy--- via AMBER <amber.ambermd.org>
Date: Sat, 10 Sep 2022 13:33:20 -0400

Hi Pengfei,

      About the bug you reported: you are right; the problem is in ti.F90 ~L970. The following line should be removed longtime ago…(although you may see OK results by adding a loop as you tried to do).

              crd(m, atm_j) = crd(m, atm_i)

      Please let me know if it fixes your crashes.

      Thanks for pointing this out. I will submit a bug fix soon.

Taisung

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Received on Sat Sep 10 2022 - 11:00:04 PDT