Hi,
I wanted to use Monte Carlo water equilibration
(
https://pubs.acs.org/doi/10.1021/acs.jctc.1c00867) to sample buried
water molecules in my RBFE calculation. My input settings are:
&cntrl
nstlim = 250000, dt = 0.002000,
imin = 0
ntxo = 1
ntc = 2
ntf = 1
cut = 10
iwrap = 1
ntt = 3
gamma_ln = 2.0
ntpr = 5000
ntwr = 50000
mcwat=1
nmd = 1000
nmc = 100000
mcwatmask = ':L1'
mcligshift = 12
irest = 1, ntx = 5
barostat=2, ntp=1, taup=2
ntwx=10000
clambda=0.000000
ifsc = 1
icfe = 1
scalpha = 0.5
scbeta = 1.0
gti_add_sc = 5
gti_scale_beta = 1
gti_cut_sc_on = 8
gti_cut_sc_off = 10
gti_lam_sch = 1
gti_ele_sc = 1
gti_vdw_sc = 1
gti_cut_sc = 2
gti_ele_exp = 2
gti_vdw_exp = 2
gti_syn_mass = 0
scmask1 = ':L1&(@H14)'
scmask2 = ':L2&(@C17,O3,N5,H14,H15)'
timask1 = ':L1'
timask2 = ':L2'
noshakemask = ':L1,L2'
/
Simulation stopped with error:
Error in definition of mcres - residue with name does not exist.
I am pretty sure that my mcwatmask is valid. Simulation with mcwat=0 is
running without issues.
Any help would be appreciated.
Juraj Dobias
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Received on Fri May 17 2024 - 12:30:02 PDT
