I still can't seem to get MMPBSA to run under the new solvopt.
I've tried both options now and it seems to still give the same error.
Even if I rebuild all of amber after the changes...
"Error: mm_option: unknown keyword or invalid value: solvopt"
Here were the relevant source file changes (as of last try):
-mm_options.l, Line 160
solvopt{Assign}[1-6]|8 { ECHO; solvopt = setVarInt(yytext); }
-mmpbsa_energy.nab Line 229
} if ((pbopt.solvopt < 1 || pbopt.solvopt == 7 || pbopt.solvopt > 8)) {
Are there any other files that would need to be modified to make this work?
My _MMPBSA_pb.mdin reads:
PB
npbopt = 0
istrng = 0.1
bcopt = 10
inp = 2
accept = 0.001
cavity_offset = -0.5692
maxitn = 1000
fillratio = 4.0
iprob = 2.0
space = 0.5
eneopt = 2
dprob = 1.4
radiopt = 1
dbfopt = 1
epsin = 1.0
nfocus = 2
cutnb = 0
epsout = 80.0
fscale = 8
solvopt = 8
smoothopt = 1
sprob = 1.4
cavity_surften = 0.0378
-Wes
> On Tue, Feb 19, 2013, wmsmith.uci.edu wrote:
>>
>> bcopt{Assign}[156][0]
>
> You left out the trailing "?". But Scott's suggestion (assuming it works)
> is a cleaner one.
>
> ....dac
>
>
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Received on Thu Feb 21 2013 - 17:00:02 PST
