[gmx-users] pdb2gmx gmx 4.5: issues with atom name in last column

2010-09-09 Thread Alan
Hi there, when using for example: pdb2gmx -f aQQQ.pdb -o agQQQ.pdb -p agQQQ.top -ff amber99sb -water none I got in the agQQQ.pdb, things like: ATOM 15 NE2 NGL 1 4.309 7.159 2.648 1.00 0.00 N ATOM 16 1HE2 NGL 1 4.030 7.698 3.448 1.00 0.00 HE ATOM 17

Re: [gmx-users] pdb2gmx gmx 4.5: issues with atom name in last column

2010-09-09 Thread David van der Spoel
On 2010-09-09 18.37, Alan wrote: Hi there, when using for example: pdb2gmx -f aQQQ.pdb -o agQQQ.pdb -p agQQQ.top -ff amber99sb -water none I got in the agQQQ.pdb, things like: ATOM 15 NE2 NGL 1 4.309 7.159 2.648 1.00 0.00 N ATOM 16 1HE2 NGL 1 4.030