Hello everyone,
I am trying to use PPI-GaMD in AMBER22. I get the error "Too many TI atoms--current limit: 500 atoms".
I increased the limit in the gti_controlVariable.i file and recompiled it, but it still reads the same 500 atoms. Is there anywhere else that I should alter the limit? Does anyone know how to solve this issue?
My input file is as follows:
&cntrl
imin = 0,
irest = 1,
ntx = 5,
nstlim = 1000000000,
dt = 0.002,
tol = 0.000001,
ntc = 2,
ntf = 2,
ig = -1,
cut = 10.0,
ntb = 2,
ntp = 1,
ntpr = 100000,
ntwx = 100000,
ntwr = 100000,
ntwprt = 0,
ntxo = 1,
ioutfm = 1,
iwrap = 1,
ntt = 3,
gamma_ln = 2.0,
temp0 = 300.0,
tempi = 300.0,
ifsc = 1,
icfe = 1,
gti_cpu_output = 0,
gti_add_sc = 1,
irest_gamd = 0,
igamd = 17,
iE = 2,
iEP = 2,
iED = 2,
ntcmdprep = 1000000,
ntcmd = 10000000,
ntebprep = 25000000,
nteb = 1000000000,
ntave = 250000,
sigma0P = 3.0,
sigma0D = 6.0,
timask1 = ':1-741&!.H=',
scmask1 = ':1-741&!.H=',
timask2 = '',
scmask2 = '',
bgpro2atm=11317,
edpro2atm=22632,
&end
I am new to Amber as well as GaMD, so I appreciate any hint or help. Thank you very much.
Best,
Hazrati
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Received on Mon Feb 26 2024 - 03:30:02 PST
