I figure out there is a bug for xmin with ibelly turned on. The RMS should
be calculated as:
sqrt( force*force / number_of_moving_atoms )
but in the current code the RMS is calculated as:
sqrt( force*force / number_of_total_atoms )
So xmin is not really converged as it reports. This bug might be fixed by
adding the following one line code at line 1148 of lmod.F90, right after
the code "forces(1:3*nrp) = 1.d0":
if (ibelly .eq. 1) call bellyf(nrp,ix(ibellygp),forces)
Hope this helps people who like to use xmin with ibelly.
Junjun
On Tue, May 16, 2017 at 5:53 PM, liu junjun <ljjlp03.gmail.com> wrote:
> Hi all,
>
> I have a question about convergence criteria when xmin is used. I am using
> AmberTools17. It looks like the calculation stops before the maxcyc and
> before reaching the drms. In addition, there is no report for "FINAL
> RESULTS". Is it normal or did I miss something?
>
> The following is my input for a minimization:
> ============>
> Minimization
> &cntrl
> imin = 1, maxcyc = 5000,
> ntpr=100, cut = 999.0,
> drms=0.001
> ntb=0, ntmin=3,
> ibelly=1
> bellymask=":CU<:15&!((:60,84,93,258,262,295&!.C,O,N,H,CA,
> HA)|:392,393,487)"
> /
> <============
>
> The end of the output is as follows:
> =========>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1100 -5.2325E+03 3.4317E-03 4.4629E-02 CE2 3639
>
> BOND = 88.3853 ANGLE = 332.4394 DIHED =
> 1840.3233
> VDWAALS = -1958.7768 EEL = -13374.8857 HBOND =
> 0.0000
> 1-4 VDW = 560.3621 1-4 EEL = 7279.6694 RESTRAINT =
> 0.0000
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1144 -5.2325E+03 1.6598E-03 1.7548E-02 HG2 1271
>
> BOND = 88.3869 ANGLE = 332.4217 DIHED =
> 1840.2660
> VDWAALS = -1958.7615 EEL = -13374.7458 HBOND =
> 0.0000
> 1-4 VDW = 560.3578 1-4 EEL = 7279.5895 RESTRAINT =
> 0.0000
>
> ------------------------------------------------------------
> --------------------
> 5. TIMINGS
> ------------------------------------------------------------
> --------------------
>
> | Build the list 0.19 (97.95% of List )
> | Other 0.00 ( 2.05% of List )
> | List time 0.19 ( 0.20% of Nonbo)
> | Short_ene time 95.01 (99.70% of Direc)
> .........
> <=========
>
> Thanks in advance!
>
> Junjun
>
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Received on Wed May 17 2017 - 10:30:03 PDT
