Hi David,
This is the last step before the calculations stopped, the mdout file
of pb (because my problems is that I want to obtein GB and PB
energies, but only I had obteined GB energies... ):
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
default_name
General flags:
imin = 5, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 2, ntpr = 50, ntrx = 1, ntwr
= 1
iwrap = 0, ntwx = 0, ntwv = 0, ntwe
= 0
ioutfm = 1, ntwprt = 0, idecomp = 0,
rbornstat= 0
Potential function:
ntf = 1, ntb = 0, igb = 10, nsnb
= 99999
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 1, ncyc = 10, ntmin = 1
dx0 = 0.01000, drms = 0.00010
PB Bomb in pb_aaradi(): No radius assigned for atom 2175 C1 CG
Thanks in advance,
Myriam
David A Case <david.case.rutgers.edu> escribió:
> On Tue, May 12, 2020, MYRIAN TORRES RICO wrote:
>>
>>
>> 23/amber/16-at-17-patchlevel-10-15-cuda/bin/sander failed with
>> prmtop smp-198ptn -dry.prmtop! >
>
> Have you examined the mdout file from the sander run with the dry.prmtop
> as input? That is likely to provide your first clue about what is going
> on.
>
> ....dac
>
>
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Received on Wed May 13 2020 - 10:30:02 PDT
