Dear sir,
i tried to prepare the topology file with tleap,
my molecule is a hydrogel which is of acrylic acid, now the am getting
Unknown residue: IS number: 0 type: Terminal/beginning
..relaxing end constraints to try for a dbase match
-no luck
Unknown residue: IS number: 1 type: Nonterminal
Unknown residue: CR number: 2 type: Nonterminal
Unknown residue: CR number: 3 type: Nonterminal
Unknown residue: CR number: 4 type: Nonterminal
Unknown residue: CR number: 5 type: Nonterminal
Unknown residue: CR number: 6 type: Nonterminal
Unknown residue: CR number: 7 type: Nonterminal
Unknown residue: CR number: 8 type: Nonterminal
Unknow.relaxing end constraints to try for a dbase match
-no luck
Creating new UNIT for residue: IS sequence: 1
Created a new atom named: CH1 within residue: .R<IS 1>
Created a new atom named: C1 within residue: .R<IS 1>
Created a new atom named: O1 within residue: .R<IS 1>
Created a new atom named: N1 within residue: .R<IS 1>
Created a new atom named: CH2 within residue: .R<IS 1>
Created a new atom named: N2 within residue: .R<IS 1>
Created a new atom named: C2 within residue: .R<IS 1>
Created a new atom named: O2 within residue: .R<IS 1>
Created a new atom named: CH3 within residue: .R<IS 1>
Created a new atom named: H within residue: .R<CR 44>
total atoms in file: 134
The file contained 134 atoms not in residue templates
saveAmberParm: Argument #1 is type String must be of type: [unit]
usage: saveAmberParm <unit> <topologyfile> <coordfile>
Quit
struct_calc/amber>
which force field i should use, as tye all force filed that i have
they are for the aminoacid and for DNA and RNA.
prem
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Received on Sun Aug 05 2007 - 06:07:46 PDT
