Hello guys,
I am very confused about the usage of ntp=4 option in NPT ensemble equilibration runs prior to REMD. Can someone upload an example script?
I always get this error, (I have tried ChBox to set angles too)
| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
ERROR: Problem reading &ewald section of MDIN
npt.in
SANDER BOMB in subroutine read_ewald
Cannot do non-isotropic scaling unless orthorhombic
use ntp=1 if angles are not 90 degrees.
I think it is something wrong with my ewald namelist, but I could not find any examples.
npt equilibriation
&cntrl
imin = 0, ntx = 5, irest = 1,
ntc = 2, ntf = 2,
nstlim = 500000, dt = 0.002,
ntpr = 1000, ntwr = 1000, ntwx = 10000,
ntt = 3, gamma_ln = 1.0, temp0 = 300.0, ig = -1,
ntp = 4, barostat = 1, pres0 = 1.0, taup = 1, iwrap = 1,
cut = 10.0,
/
&ewald
target_n = 100, target_a = 70.0, target_b = 70.0, target_c = 70.0,
/
Any help would be appreciated.
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Received on Mon Mar 04 2024 - 14:00:02 PST
