hey Ross,
Thanks for the response. Here are my carnal and ptraj scripts.
>> pucker parameters. Here are the first 8 lines of my output:
>>
>> L0 1.766151e-01 2.044298e+02 6.147423e-01
>> L0 7.552242e-02 2.292476e+01 4.929596e-01
>> L0 1.711139e-02 1.042250e+02 4.844757e-01
>> L0 1.149755e-01 3.181713e+02 4.895621e-01
>> L0 1.368749e-01 1.748987e+02 5.181410e-01
>> L0 4.004229e-02 2.029962e+02 5.764018e-01
>> L0 2.309195e-02 2.468739e+02 5.393260e-01
>> L0 4.703547e-03 8.509968e+01 5.157474e-01
>>
Carnal script:
FILES_IN
PARM p1 solv_nowat.top;
STREAM s1 solv_sa.crd;
FILES_OUT
TABLE tab1 pucker_params.out;
DECLARE
PUCKER puc1 6 C2 2 C3 2 C4 2 C5 2 C6 2 O6 2;
OUTPUT
TABLE tab1 puc1;
END
Ptraj script:
trajin solv_sa.crd
pucker puck2 :2.C2 :2.C3 :2.C4 :2.C5 :2.C6 :2.O6 cremer out
180_180_pucker2_pseudorot.dat
pucker puck21 :2.C2 :2.C3 :2.C4 :2.C5 :2.C6 :2.O6 cremer amplitude out
180_180_pucker2_amplitude.dat
go
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Received on Mon Feb 28 2005 - 03:53:02 PST
