Dear members,
I am trying to perform a targeted molecular dynamics simulation but my
initial structure is not converging with the final structure.
*.mdin file:*
&cntrl
imin=0,
irest=1,
ntx=5,
! Temperature control
ntt=3,
gamma_ln=1.0,
tempi=300.00,
temp0=300.00,
! Potential energy control
cut=8.0,
ntb=2,
! MD settings
nstlim=25000,
dt=0.002,
! SHAKE
ntc=2,
ntf=2,
! Control how often information is printed
ntpr=100,
ntwx=100,
ntwr=10,
ntxo=2,
ioutfm=1,
! Wrap coordinates when printing them to the same unit cell
iwrap=1,
! Constant pressure control.
barostat=1,
ntp=3,
pres0=1.0,
taup=1.0,
! Constant surface tension (needed for semi-isotropic scaling).
Uncomment
! for this feature. csurften must be nonzero if ntp=3 above
csurften=3,
gamma_ten=0.0,
ninterface=2,
! Set water atom/residue names for SETTLE recognition
watnam='WAT',
owtnm='O',
itgtmd=1,
ntr=0,
tgtrmsd=0.000,
tgtmdfrc=0.005,
tgtfitmask=':1-1200',
tgtrmsmask=':1-1200',
/
I appreciate all help and look forward to any responses from you.
Thank you
Pranabesh Mandal
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Received on Mon Jan 24 2022 - 21:00:02 PST
